(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid

C23H30N2O4 — CID 146430882

IUPAC(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
SMILESCCO[C@H](C)c1ccc([C@@H](CC)CC(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H30N2O4/c1-5-17(14-22(26)27)18-9-12-20(16(4)29-6-2)21(13-18)25-23(28)24-19-10-7-15(3)8-11-19/h7-13,16-17H,5-6,14H2,1-4H3,(H,26,27)(H2,24,25,28)/t16-,17+/m1/s1
InChIKeyQDFOECHJUDRIIT-SJORKVTESA-N
MW398.50 g/mol
LogP5.70
Rot. Bonds9

About (3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid

(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid (PubChem CID 146430882) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
PubChem CID146430882
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
SMILESCCO[C@H](C)c1ccc([C@@H](CC)CC(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H30N2O4/c1-5-17(14-22(26)27)18-9-12-20(16(4)29-6-2)21(13-18)25-23(28)24-19-10-7-15(3)8-11-19/h7-13,16-17H,5-6,14H2,1-4H3,(H,26,27)(H2,24,25,28)/t16-,17+/m1/s1
InChIKeyQDFOECHJUDRIIT-SJORKVTESA-N
XLogP5.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146422177
(E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
CID 146430883
(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
CID 146423335
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891
(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122594361
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
1-[4-(1-ethoxyethyl)-2-fluorophenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 78011927
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 146422227
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
CID 138740826
(3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid
CID 146430925

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid (CID 146430882) is (3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid is CCO[C@H](C)c1ccc([C@@H](CC)CC(=O)O)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of (3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
The InChIKey is QDFOECHJUDRIIT-SJORKVTESA-N. The full InChI is InChI=1S/C23H30N2O4/c1-5-17(14-22(26)27)18-9-12-20(16(4)29-6-2)21(13-18)25-23(28)24-19-10-7-15(3)8-11-19/h7-13,16-17H,5-6,14H2,1-4H3,(H,26,27)(H2,24,25,28)/t16-,17+/m1/s1.
What are the key properties of (3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?
(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid has a molecular weight of 398.50 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid is sourced from PubChem (CID 146430882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).