3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid

C20H20ClNO7 — CID 122500374

IUPAC3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid
SMILESC[C@H](O)Cc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C(=O)O
InChIInChI=1S/C20H20ClNO7/c1-10(23)7-12-14(21)9-13(17(24)16(12)20(28)29)18(25)22-15(19(26)27)8-11-5-3-2-4-6-11/h2-6,9-10,15,23-24H,7-8H2,1H3,(H,22,25)(H,26,27)(H,28,29)/t10-,15-/m0/s1
InChIKeyMGNPWPSPALQRGS-BONVTDFDSA-N
MW421.83 g/mol
LogP2.09
Rot. Bonds8

About 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid

3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid (PubChem CID 122500374) has the molecular formula C20H20ClNO7 and a molecular weight of 421.83 g/mol. Its IUPAC name is 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid
PubChem CID122500374
Molecular FormulaC20H20ClNO7
Molecular Weight421.83 g/mol
Exact Mass421.09
IUPAC Name3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid
SMILESC[C@H](O)Cc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C(=O)O
InChIInChI=1S/C20H20ClNO7/c1-10(23)7-12-14(21)9-13(17(24)16(12)20(28)29)18(25)22-15(19(26)27)8-11-5-3-2-4-6-11/h2-6,9-10,15,23-24H,7-8H2,1H3,(H,22,25)(H,26,27)(H,28,29)/t10-,15-/m0/s1
InChIKeyMGNPWPSPALQRGS-BONVTDFDSA-N
XLogP2.09
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid with MolForge

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Related Compounds

2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
CID 70569560
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
(2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 29033778
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
CID 801853
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid?
The IUPAC name of 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid (CID 122500374) is 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid.
What is the SMILES notation for 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid?
The canonical SMILES for 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid is C[C@H](O)Cc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C(=O)O.
What is the InChIKey of 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid?
The InChIKey is MGNPWPSPALQRGS-BONVTDFDSA-N. The full InChI is InChI=1S/C20H20ClNO7/c1-10(23)7-12-14(21)9-13(17(24)16(12)20(28)29)18(25)22-15(19(26)27)8-11-5-3-2-4-6-11/h2-6,9-10,15,23-24H,7-8H2,1H3,(H,22,25)(H,26,27)(H,28,29)/t10-,15-/m0/s1.
What are the key properties of 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid?
3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid has a molecular weight of 421.83 g/mol, XLogP of 2.09, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid is sourced from PubChem (CID 122500374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).