(2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid

C22H18ClN3O4 — CID 20711842

IUPAC(2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(NC(=O)c2cccnc2Cl)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C22H18ClN3O4/c23-19-17(7-4-12-24-19)21(28)25-16-10-8-14(9-11-16)13-18(22(29)30)26-20(27)15-5-2-1-3-6-15/h1-12,18H,13H2,(H,25,28)(H,26,27)(H,29,30)/t18-/m0/s1
InChIKeySCCDVBZZOATJID-SFHVURJKSA-N
MW423.86 g/mol
LogP3.41
Rot. Bonds7

About (2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid

(2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 20711842) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID20711842
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Name(2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(NC(=O)c2cccnc2Cl)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C22H18ClN3O4/c23-19-17(7-4-12-24-19)21(28)25-16-10-8-14(9-11-16)13-18(22(29)30)26-20(27)15-5-2-1-3-6-15/h1-12,18H,13H2,(H,25,28)(H,26,27)(H,29,30)/t18-/m0/s1
InChIKeySCCDVBZZOATJID-SFHVURJKSA-N
XLogP3.41
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloropyridine-3-carbonyl)amino]butanedioic acid
CID 103602693
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
bis(2-benzamido-3-phenylpropanoic acid);bis(platinum(4+));bis(2-pyridin-2-ylpyridine);nonahydrate
CID 51041539
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
N-(2-benzamidoethyl)-2-chloropyridine-3-carboxamide
CID 38202326
N-(4-bromophenyl)-2-chloropyridine-3-carboxamide
CID 4604195
3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 143106551
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2R)-2-[(2-benzamidobenzoyl)amino]-3-phenylpropanoic acid
CID 1366278
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid (CID 20711842) is (2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(NC(=O)c2cccnc2Cl)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is SCCDVBZZOATJID-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c23-19-17(7-4-12-24-19)21(28)25-16-10-8-14(9-11-16)13-18(22(29)30)26-20(27)15-5-2-1-3-6-15/h1-12,18H,13H2,(H,25,28)(H,26,27)(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 423.86 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 20711842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).