(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid

C12H16ClNO2 — CID 54043437

IUPAC(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CCCl)Cc1ccccc1
InChIInChI=1S/C12H16ClNO2/c1-10(12(15)16)14(8-7-13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyLNXXRWKZUFNTHD-JTQLQIEISA-N
MW241.72 g/mol
LogP2.20
Rot. Bonds6

About (2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid

(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid (PubChem CID 54043437) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid
PubChem CID54043437
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CCCl)Cc1ccccc1
InChIInChI=1S/C12H16ClNO2/c1-10(12(15)16)14(8-7-13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyLNXXRWKZUFNTHD-JTQLQIEISA-N
XLogP2.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
2-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 62115110
N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 176884275
2-[benzyl(prop-2-enyl)amino]propanoic acid
CID 119134454
(2R)-2-(dibenzylamino)pentan-3-one
CID 11219765
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
2-[benzyl(2-hydroxyethyl)amino]-N,N-dimethylpropanamide
CID 60684942
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid (CID 54043437) is (2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid is C[C@@H](C(=O)O)N(CCCl)Cc1ccccc1.
What is the InChIKey of (2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid?
The InChIKey is LNXXRWKZUFNTHD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-10(12(15)16)14(8-7-13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid?
(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid is sourced from PubChem (CID 54043437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).