(2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid

C12H16N2O4 — CID 107836300

IUPAC(2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid
SMILESN[C@H](C(=O)NCC[C@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O4/c13-10(8-4-2-1-3-5-8)11(16)14-7-6-9(15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyQXECHDZAPRTAFL-UWVGGRQHSA-N
MW252.27 g/mol
LogP-0.36
Rot. Bonds6

About (2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid (PubChem CID 107836300) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid
PubChem CID107836300
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid
SMILESN[C@H](C(=O)NCC[C@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O4/c13-10(8-4-2-1-3-5-8)11(16)14-7-6-9(15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyQXECHDZAPRTAFL-UWVGGRQHSA-N
XLogP-0.36
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 ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2R)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid
CID 114006849
(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid
CID 107834936
5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylpentanoic acid
CID 103870672
2-amino-N-ethyl-2-phenylacetamide
CID 22262703
(2R)-2-amino-N-(3-methylsulfinylbutyl)-2-phenylacetamide
CID 103798204
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-2-phenylacetamide
CID 93083385
(2S)-2-amino-N-(2-methylsulfanylethyl)-2-phenylacetamide
CID 104897926
(2S)-2-amino-N-(7-methyloctyl)-2-phenylacetamide
CID 104897653
(2S)-2-amino-N-(2-hydroxypentyl)-2-phenylacetamide
CID 104898437
4-[[(2S)-2-aminopropanoyl]amino]-2-hydroxybutanoic acid
CID 107836163
2-amino-N-(cyanomethyl)-2-phenylacetamide
CID 61253687
2-amino-N-(2-ethylsulfonylethyl)-2-phenylacetamide
CID 113264121

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid (CID 107836300) is (2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid is N[C@H](C(=O)NCC[C@H](O)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid?
The InChIKey is QXECHDZAPRTAFL-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-10(8-4-2-1-3-5-8)11(16)14-7-6-9(15)12(17)18/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)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107836300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).