(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid

C39H31ClN2O4 — CID 58717951

IUPAC(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)C(=O)O)c1cc(Cl)ccc1NCc1cccc2ccccc12
InChIInChI=1S/C39H31ClN2O4/c40-31-19-22-36(41-25-30-9-6-8-29-7-4-5-12-34(29)30)35(24-31)38(43)42-37(39(44)45)23-26-13-15-27(16-14-26)28-17-20-33(21-18-28)46-32-10-2-1-3-11-32/h1-22,24,37,41H,23,25H2,(H,42,43)(H,44,45)/t37-/m0/s1
InChIKeyJTYNFVYMSQSJGS-QNGWXLTQSA-N
MW627.14 g/mol
LogP8.99
Rot. Bonds11

About (2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid

(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid (PubChem CID 58717951) has the molecular formula C39H31ClN2O4 and a molecular weight of 627.14 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid
PubChem CID58717951
Molecular FormulaC39H31ClN2O4
Molecular Weight627.14 g/mol
Exact Mass626.20
IUPAC Name(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)C(=O)O)c1cc(Cl)ccc1NCc1cccc2ccccc12
InChIInChI=1S/C39H31ClN2O4/c40-31-19-22-36(41-25-30-9-6-8-29-7-4-5-12-34(29)30)35(24-31)38(43)42-37(39(44)45)23-26-13-15-27(16-14-26)28-17-20-33(21-18-28)46-32-10-2-1-3-11-32/h1-22,24,37,41H,23,25H2,(H,42,43)(H,44,45)/t37-/m0/s1
InChIKeyJTYNFVYMSQSJGS-QNGWXLTQSA-N
XLogP8.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
(2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717673
(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717528
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
5-chloro-2-[(4-phenoxyphenyl)methylamino]benzamide
CID 141087482
(2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
CID 58717542
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
CID 42725029
methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68862040
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 53341147
methyl 2-[[5-chloro-2-(4-methylsulfanylanilino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68867633
(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid (CID 58717951) is (2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)C(=O)O)c1cc(Cl)ccc1NCc1cccc2ccccc12.
What is the InChIKey of (2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid?
The InChIKey is JTYNFVYMSQSJGS-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H31ClN2O4/c40-31-19-22-36(41-25-30-9-6-8-29-7-4-5-12-34(29)30)35(24-31)38(43)42-37(39(44)45)23-26-13-15-27(16-14-26)28-17-20-33(21-18-28)46-32-10-2-1-3-11-32/h1-22,24,37,41H,23,25H2,(H,42,43)(H,44,45)/t37-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid has a molecular weight of 627.14 g/mol, XLogP of 8.99, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 58717951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).