(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid

C31H28ClN3O5 — CID 59687512

IUPAC(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C31H28ClN3O5/c32-26-7-2-1-6-25(26)29(37)35-28(31(39)40)17-20-8-12-21(13-9-20)22-4-3-5-23(18-22)34-30(38)27(33)16-19-10-14-24(36)15-11-19/h1-15,18,27-28,36H,16-17,33H2,(H,34,38)(H,35,37)(H,39,40)/t27?,28-/m0/s1
InChIKeyJSORGOLCMLPCIE-CPRJBALCSA-N
MW558.03 g/mol
LogP4.65
Rot. Bonds10

About (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid (PubChem CID 59687512) has the molecular formula C31H28ClN3O5 and a molecular weight of 558.03 g/mol. Its IUPAC name is (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
PubChem CID59687512
Molecular FormulaC31H28ClN3O5
Molecular Weight558.03 g/mol
Exact Mass557.17
IUPAC Name(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C31H28ClN3O5/c32-26-7-2-1-6-25(26)29(37)35-28(31(39)40)17-20-8-12-21(13-9-20)22-4-3-5-23(18-22)34-30(38)27(33)16-19-10-14-24(36)15-11-19/h1-15,18,27-28,36H,16-17,33H2,(H,34,38)(H,35,37)(H,39,40)/t27?,28-/m0/s1
InChIKeyJSORGOLCMLPCIE-CPRJBALCSA-N
XLogP4.65
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.03
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid with MolForge

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Related Compounds

2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid
CID 22888761
2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid
CID 59834261
(2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 50979805
3-[4-[3-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888848
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
2-amino-N-(2,6-dichlorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 77067964
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
CID 70569560
(2R)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)propanamide
CID 104904818
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
CID 11547269

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid (CID 59687512) is (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid is NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
The InChIKey is JSORGOLCMLPCIE-CPRJBALCSA-N. The full InChI is InChI=1S/C31H28ClN3O5/c32-26-7-2-1-6-25(26)29(37)35-28(31(39)40)17-20-8-12-21(13-9-20)22-4-3-5-23(18-22)34-30(38)27(33)16-19-10-14-24(36)15-11-19/h1-15,18,27-28,36H,16-17,33H2,(H,34,38)(H,35,37)(H,39,40)/t27?,28-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid has a molecular weight of 558.03 g/mol, XLogP of 4.65, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 59687512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).