4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid

C111H131F2N5O23 — CID 167539934

IUPAC4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
SMILESCC(C)[C@@H](OCc1ccc(F)c(F)c1)C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.CC(C)[C@@H](OCc1ccc(O)cc1)C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.CC(C)[C@@H](OCc1cccc(C2CC2)c1)C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.CC(C)[C@@H](OCc1cccc(O)c1)C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.COCc1cccc(CO[C@@H](C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)C(C)C)c1
InChIInChI=1S/C24H29NO4.C23H29NO5.C22H23F2NO4.2C21H25NO5/c1-15(2)22(29-14-17-5-4-6-21(13-17)19-9-10-19)23(26)25-16(3)18-7-11-20(12-8-18)24(27)28;1-15(2)21(29-14-18-7-5-6-17(12-18)13-28-4)22(25)24-16(3)19-8-10-20(11-9-19)23(26)27;1-13(2)19(29-12-14-3-8-17(23)18(24)11-14)20(26)25-22(9-10-22)16-6-4-15(5-7-16)21(27)28;1-13(2)19(27-12-15-4-10-18(23)11-5-15)20(24)22-14(3)16-6-8-17(9-7-16)21(25)26;1-13(2)19(27-12-15-5-4-6-18(23)11-15)20(24)22-14(3)16-7-9-17(10-8-16)21(25)26/h4-8,11-13,15-16,19,22H,9-10,14H2,1-3H3,(H,25,26)(H,27,28);5-12,15-16,21H,13-14H2,1-4H3,(H,24,25)(H,26,27);3-8,11,13,19H,9-10,12H2,1-2H3,(H,25,26)(H,27,28);2*4-11,13-14,19,23H,12H2,1-3H3,(H,22,24)(H,25,26)/t16-,22+;16-,21+;19-;2*14-,19+/m00100/s1
InChIKeyBAXHVTMRTPIHJK-YHJRSDSGSA-N
MW1941.28 g/mol
LogP19.66
Rot. Bonds43

About 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid (PubChem CID 167539934) has the molecular formula C111H131F2N5O23 and a molecular weight of 1941.28 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
PubChem CID167539934
Molecular FormulaC111H131F2N5O23
Molecular Weight1941.28 g/mol
Exact Mass1939.92
IUPAC Name4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
SMILESCC(C)[C@@H](OCc1ccc(F)c(F)c1)C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.CC(C)[C@@H](OCc1ccc(O)cc1)C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.CC(C)[C@@H](OCc1cccc(C2CC2)c1)C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.CC(C)[C@@H](OCc1cccc(O)c1)C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.COCc1cccc(CO[C@@H](C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)C(C)C)c1
InChIInChI=1S/C24H29NO4.C23H29NO5.C22H23F2NO4.2C21H25NO5/c1-15(2)22(29-14-17-5-4-6-21(13-17)19-9-10-19)23(26)25-16(3)18-7-11-20(12-8-18)24(27)28;1-15(2)21(29-14-18-7-5-6-17(12-18)13-28-4)22(25)24-16(3)19-8-10-20(11-9-19)23(26)27;1-13(2)19(29-12-14-3-8-17(23)18(24)11-14)20(26)25-22(9-10-22)16-6-4-15(5-7-16)21(27)28;1-13(2)19(27-12-15-4-10-18(23)11-5-15)20(24)22-14(3)16-6-8-17(9-7-16)21(25)26;1-13(2)19(27-12-15-5-4-6-18(23)11-15)20(24)22-14(3)16-7-9-17(10-8-16)21(25)26/h4-8,11-13,15-16,19,22H,9-10,14H2,1-3H3,(H,25,26)(H,27,28);5-12,15-16,21H,13-14H2,1-4H3,(H,24,25)(H,26,27);3-8,11,13,19H,9-10,12H2,1-2H3,(H,25,26)(H,27,28);2*4-11,13-14,19,23H,12H2,1-3H3,(H,22,24)(H,25,26)/t16-,22+;16-,21+;19-;2*14-,19+/m00100/s1
InChIKeyBAXHVTMRTPIHJK-YHJRSDSGSA-N
XLogP19.66
TPSA427.84 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001941.28
LogP ≤ 519.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid (CID 167539934) is 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid is CC(C)[C@@H](OCc1ccc(F)c(F)c1)C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.CC(C)[C@@H](OCc1ccc(O)cc1)C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.CC(C)[C@@H](OCc1cccc(C2CC2)c1)C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.CC(C)[C@@H](OCc1cccc(O)c1)C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.COCc1cccc(CO[C@@H](C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)C(C)C)c1.
What is the InChIKey of 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
The InChIKey is BAXHVTMRTPIHJK-YHJRSDSGSA-N. The full InChI is InChI=1S/C24H29NO4.C23H29NO5.C22H23F2NO4.2C21H25NO5/c1-15(2)22(29-14-17-5-4-6-21(13-17)19-9-10-19)23(26)25-16(3)18-7-11-20(12-8-18)24(27)28;1-15(2)21(29-14-18-7-5-6-17(12-18)13-28-4)22(25)24-16(3)19-8-10-20(11-9-19)23(26)27;1-13(2)19(29-12-14-3-8-17(23)18(24)11-14)20(26)25-22(9-10-22)16-6-4-15(5-7-16)21(27)28;1-13(2)19(27-12-15-4-10-18(23)11-5-15)20(24)22-14(3)16-6-8-17(9-7-16)21(25)26;1-13(2)19(27-12-15-5-4-6-18(23)11-15)20(24)22-14(3)16-7-9-17(10-8-16)21(25)26/h4-8,11-13,15-16,19,22H,9-10,14H2,1-3H3,(H,25,26)(H,27,28);5-12,15-16,21H,13-14H2,1-4H3,(H,24,25)(H,26,27);3-8,11,13,19H,9-10,12H2,1-2H3,(H,25,26)(H,27,28);2*4-11,13-14,19,23H,12H2,1-3H3,(H,22,24)(H,25,26)/t16-,22+;16-,21+;19-;2*14-,19+/m00100/s1.
What are the key properties of 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid has a molecular weight of 1941.28 g/mol, XLogP of 19.66, 43 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 167539934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).