(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid

C29H32N2O5 — CID 18393186

IUPAC(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H32N2O5/c1-20(2)19-31(17-16-27(32)33)29(36)30-26(28(34)35)18-21-12-14-23(15-13-21)25-11-7-6-10-24(25)22-8-4-3-5-9-22/h3-15,20,26H,16-19H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)/t26-/m0/s1
InChIKeySOOYFAGVJFKPCI-SANMLTNESA-N
MW488.58 g/mol
LogP5.16
Rot. Bonds11

About (2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid

(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid (PubChem CID 18393186) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is (2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
PubChem CID18393186
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H32N2O5/c1-20(2)19-31(17-16-27(32)33)29(36)30-26(28(34)35)18-21-12-14-23(15-13-21)25-11-7-6-10-24(25)22-8-4-3-5-9-22/h3-15,20,26H,16-19H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)/t26-/m0/s1
InChIKeySOOYFAGVJFKPCI-SANMLTNESA-N
XLogP5.16
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[[3-(2-methylpropoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70132470
(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54248991
(2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 18393185
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
2-[[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl-(2-methylpropyl)amino]methyl]-6-phenylhexanoic acid
CID 57220983
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 70258202
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70255847
(2S)-2-[[[(2S)-3-amino-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanamide
CID 70258750
2-(dipropylcarbamoylamino)-3-phenylpropanoic acid
CID 3396310
(2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54136627
(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54349574

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid (CID 18393186) is (2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid?
The InChIKey is SOOYFAGVJFKPCI-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N2O5/c1-20(2)19-31(17-16-27(32)33)29(36)30-26(28(34)35)18-21-12-14-23(15-13-21)25-11-7-6-10-24(25)22-8-4-3-5-9-22/h3-15,20,26H,16-19H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid?
(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid has a molecular weight of 488.58 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 18393186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).