3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid

C12H14ClNO4 — CID 12945691

IUPAC3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid
SMILESO=C(CCl)NC(Cc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C12H14ClNO4/c13-7-10(15)14-9(11(16)12(17)18)6-8-4-2-1-3-5-8/h1-5,9,11,16H,6-7H2,(H,14,15)(H,17,18)
InChIKeyMXZQPFVGIRRAIH-UHFFFAOYSA-N
MW271.70 g/mol
LogP0.40
Rot. Bonds6

About 3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid

3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 12945691) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid
PubChem CID12945691
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid
SMILESO=C(CCl)NC(Cc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C12H14ClNO4/c13-7-10(15)14-9(11(16)12(17)18)6-8-4-2-1-3-5-8/h1-5,9,11,16H,6-7H2,(H,14,15)(H,17,18)
InChIKeyMXZQPFVGIRRAIH-UHFFFAOYSA-N
XLogP0.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid
CID 71073718
[1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid
CID 14210110
5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 71074543
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
CID 142112091
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of 3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid (CID 12945691) is 3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for 3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid is O=C(CCl)NC(Cc1ccccc1)C(O)C(=O)O.
What is the InChIKey of 3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is MXZQPFVGIRRAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-7-10(15)14-9(11(16)12(17)18)6-8-4-2-1-3-5-8/h1-5,9,11,16H,6-7H2,(H,14,15)(H,17,18).
What are the key properties of 3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid?
3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 271.70 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 12945691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).