(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid

C24H21ClN2O6 — CID 11547269

IUPAC(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
SMILESCOc1cccc(NC(=O)Oc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C24H21ClN2O6/c1-32-18-6-4-5-16(14-18)26-24(31)33-17-11-9-15(10-12-17)13-21(23(29)30)27-22(28)19-7-2-3-8-20(19)25/h2-12,14,21H,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyYNJWEQMCVMHVBE-NRFANRHFSA-N
MW468.89 g/mol
LogP4.39
Rot. Bonds8

About (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid

(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid (PubChem CID 11547269) has the molecular formula C24H21ClN2O6 and a molecular weight of 468.89 g/mol. Its IUPAC name is (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
PubChem CID11547269
Molecular FormulaC24H21ClN2O6
Molecular Weight468.89 g/mol
Exact Mass468.11
IUPAC Name(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
SMILESCOc1cccc(NC(=O)Oc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C24H21ClN2O6/c1-32-18-6-4-5-16(14-18)26-24(31)33-17-11-9-15(10-12-17)13-21(23(29)30)27-22(28)19-7-2-3-8-20(19)25/h2-12,14,21H,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyYNJWEQMCVMHVBE-NRFANRHFSA-N
XLogP4.39
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888866
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
CID 174412836
2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 22888788
(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59687512
(2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 89149371
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid
CID 143139793
2-chloro-N-[(2R)-1-(2-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 144901028
butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid
CID 143139786
2,4-dichloro-N-[1-(3-methoxyanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 43001585
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[2-(3-methoxyphenoxy)propanoylamino]-3-phenylpropanoic acid
CID 53264150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid (CID 11547269) is (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid is COc1cccc(NC(=O)Oc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid?
The InChIKey is YNJWEQMCVMHVBE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21ClN2O6/c1-32-18-6-4-5-16(14-18)26-24(31)33-17-11-9-15(10-12-17)13-21(23(29)30)27-22(28)19-7-2-3-8-20(19)25/h2-12,14,21H,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid?
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid has a molecular weight of 468.89 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid is sourced from PubChem (CID 11547269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).