2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C17H16ClNO4 — CID 70006715

IUPAC2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cl)c1ccccc1
InChIInChI=1S/C17H16ClNO4/c18-15(12-4-2-1-3-5-12)16(21)19-14(17(22)23)10-11-6-8-13(20)9-7-11/h1-9,14-15,20H,10H2,(H,19,21)(H,22,23)
InChIKeyIVXUYXJANZOBMA-UHFFFAOYSA-N
MW333.77 g/mol
LogP2.48
Rot. Bonds6

About 2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid

2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 70006715) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID70006715
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cl)c1ccccc1
InChIInChI=1S/C17H16ClNO4/c18-15(12-4-2-1-3-5-12)16(21)19-14(17(22)23)10-11-6-8-13(20)9-7-11/h1-9,14-15,20H,10H2,(H,19,21)(H,22,23)
InChIKeyIVXUYXJANZOBMA-UHFFFAOYSA-N
XLogP2.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.48
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

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742679
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 55104944
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
CID 103870739
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 66766651

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 70006715) is 2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cl)c1ccccc1.
What is the InChIKey of 2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is IVXUYXJANZOBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c18-15(12-4-2-1-3-5-12)16(21)19-14(17(22)23)10-11-6-8-13(20)9-7-11/h1-9,14-15,20H,10H2,(H,19,21)(H,22,23).
What are the key properties of 2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 333.77 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 70006715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).