(2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid

C16H16N2O3 — CID 676398

IUPAC(2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
SMILESO=C(Nc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H16N2O3/c19-15(20)14(11-12-7-3-1-4-8-12)18-16(21)17-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyKKVMJJXFKMILSZ-AWEZNQCLSA-N
MW284.31 g/mol
LogP2.50
Rot. Bonds5

About (2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid

(2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid (PubChem CID 676398) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
PubChem CID676398
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
SMILESO=C(Nc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H16N2O3/c19-15(20)14(11-12-7-3-1-4-8-12)18-16(21)17-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyKKVMJJXFKMILSZ-AWEZNQCLSA-N
XLogP2.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid (CID 676398) is (2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid is O=C(Nc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid?
The InChIKey is KKVMJJXFKMILSZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15(20)14(11-12-7-3-1-4-8-12)18-16(21)17-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)(H2,17,18,21)/t14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid?
(2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid is sourced from PubChem (CID 676398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).