(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

C12H16N2O4 — CID 7009598

IUPAC(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyPPQRSMGDOHLTBE-UWVGGRQHSA-N
MW252.27 g/mol
LogP-0.88
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 7009598) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
PubChem CID7009598
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyPPQRSMGDOHLTBE-UWVGGRQHSA-N
XLogP-0.88
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (CID 7009598) is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is PPQRSMGDOHLTBE-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 7009598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).