(2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid

C26H32N4O8 — CID 71818902

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCC(=O)NCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C26H32N4O8/c1-17(29-26(37)38-16-19-5-3-2-4-6-19)24(34)28-14-11-22(32)27-13-12-23(33)30-21(25(35)36)15-18-7-9-20(31)10-8-18/h2-10,17,21,31H,11-16H2,1H3,(H,27,32)(H,28,34)(H,29,37)(H,30,33)(H,35,36)/t17-,21-/m0/s1
InChIKeyDTSDVBLPTVLHIO-UWJYYQICSA-N
MW528.56 g/mol
LogP0.83
Rot. Bonds14

About (2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid (PubChem CID 71818902) has the molecular formula C26H32N4O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
PubChem CID71818902
Molecular FormulaC26H32N4O8
Molecular Weight528.56 g/mol
Exact Mass528.22
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCC(=O)NCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C26H32N4O8/c1-17(29-26(37)38-16-19-5-3-2-4-6-19)24(34)28-14-11-22(32)27-13-12-23(33)30-21(25(35)36)15-18-7-9-20(31)10-8-18/h2-10,17,21,31H,11-16H2,1H3,(H,27,32)(H,28,34)(H,29,37)(H,30,33)(H,35,36)/t17-,21-/m0/s1
InChIKeyDTSDVBLPTVLHIO-UWJYYQICSA-N
XLogP0.83
TPSA183.16 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55948171
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid (CID 71818902) is (2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCC(=O)NCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
The InChIKey is DTSDVBLPTVLHIO-UWJYYQICSA-N. The full InChI is InChI=1S/C26H32N4O8/c1-17(29-26(37)38-16-19-5-3-2-4-6-19)24(34)28-14-11-22(32)27-13-12-23(33)30-21(25(35)36)15-18-7-9-20(31)10-8-18/h2-10,17,21,31H,11-16H2,1H3,(H,27,32)(H,28,34)(H,29,37)(H,30,33)(H,35,36)/t17-,21-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid has a molecular weight of 528.56 g/mol, XLogP of 0.83, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 71818902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).