(2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid

C28H29ClN2O5 — CID 59916136

IUPAC(2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C28H29ClN2O5/c1-17(2)25(28(35)36)30-16-20-7-3-4-8-21(20)19-13-11-18(12-14-19)15-24(27(33)34)31-26(32)22-9-5-6-10-23(22)29/h3-14,17,24-25,30H,15-16H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t24-,25+/m0/s1
InChIKeyJEVOOVHAHQXVPS-LOSJGSFVSA-N
MW509.00 g/mol
LogP4.63
Rot. Bonds11

About (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid

(2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid (PubChem CID 59916136) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid
PubChem CID59916136
Molecular FormulaC28H29ClN2O5
Molecular Weight509.00 g/mol
Exact Mass508.18
IUPAC Name(2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C28H29ClN2O5/c1-17(2)25(28(35)36)30-16-20-7-3-4-8-21(20)19-13-11-18(12-14-19)15-24(27(33)34)31-26(32)22-9-5-6-10-23(22)29/h3-14,17,24-25,30H,15-16H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t24-,25+/m0/s1
InChIKeyJEVOOVHAHQXVPS-LOSJGSFVSA-N
XLogP4.63
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.00
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 99781231
(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59916150
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
CID 54277081
3-[4-[3-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888848
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888866
(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59687512
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid (CID 59916136) is (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid is CC(C)[C@@H](NCc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is JEVOOVHAHQXVPS-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H29ClN2O5/c1-17(2)25(28(35)36)30-16-20-7-3-4-8-21(20)19-13-11-18(12-14-19)15-24(27(33)34)31-26(32)22-9-5-6-10-23(22)29/h3-14,17,24-25,30H,15-16H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t24-,25+/m0/s1.
What are the key properties of (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid?
(2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 509.00 g/mol, XLogP of 4.63, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59916136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).