(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid

C11H14ClNO2 — CID 54255696

IUPAC(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
SMILESCN(CCl)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H14ClNO2/c1-13(8-12)10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyQZXKAHRYAPYUGK-JTQLQIEISA-N
MW227.69 g/mol
LogP1.81
Rot. Bonds5

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

(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid (PubChem CID 54255696) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is (2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
PubChem CID54255696
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
SMILESCN(CCl)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H14ClNO2/c1-13(8-12)10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyQZXKAHRYAPYUGK-JTQLQIEISA-N
XLogP1.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
CID 160513351
CID 160513351
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
2-[methyl(phenacyl)amino]-3-phenylpropanoic acid
CID 23298527
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
CID 175818563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid (CID 54255696) is (2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid is CN(CCl)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid?
The InChIKey is QZXKAHRYAPYUGK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-13(8-12)10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid?
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid has a molecular weight of 227.69 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54255696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).