(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid

C11H12ClNO3 — CID 142648792

IUPAC(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
SMILESCC(=O)N(Cl)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-8(14)13(12)10(11(15)16)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyLPEZKIXFUFQCQX-SNVBAGLBSA-N
MW241.67 g/mol
LogP1.68
Rot. Bonds4

About (2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid

(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid (PubChem CID 142648792) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
PubChem CID142648792
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
SMILESCC(=O)N(Cl)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-8(14)13(12)10(11(15)16)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyLPEZKIXFUFQCQX-SNVBAGLBSA-N
XLogP1.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
CID 160513351
CID 160513351
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
CID 67640387
N-acetyl-N-[2-benzyl-3-(diacetylamino)propyl]acetamide
CID 10544561
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid (CID 142648792) is (2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid is CC(=O)N(Cl)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid?
The InChIKey is LPEZKIXFUFQCQX-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-8(14)13(12)10(11(15)16)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid?
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid has a molecular weight of 241.67 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 142648792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).