2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid

C12H14ClNO3 — CID 11448220

IUPAC2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@@H](CCl)Cc1ccccc1
InChIInChI=1S/C12H14ClNO3/c13-7-10(12(17)14-8-11(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKeyYUBBZXIVRSNJIG-SNVBAGLBSA-N
MW255.70 g/mol
LogP1.28
Rot. Bonds6

About 2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid

2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid (PubChem CID 11448220) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid
PubChem CID11448220
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@@H](CCl)Cc1ccccc1
InChIInChI=1S/C12H14ClNO3/c13-7-10(12(17)14-8-11(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKeyYUBBZXIVRSNJIG-SNVBAGLBSA-N
XLogP1.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[(2R)-2-benzyl-3-chloropropanoyl]amino]acetate
CID 141123007
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
CID 22102408
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[(2S)-2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 124704803
(2S)-2-amino-3-phenylpropanoic acid;2-[(2-phenylacetyl)amino]acetic acid
CID 160773288
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
2-amino-N-(3-chloro-2-oxopropyl)-3-phenylpropanamide
CID 134891697
2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
N-benzyl-2-(chloromethyl)-3-methoxypropanamide
CID 143985847

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid (CID 11448220) is 2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@@H](CCl)Cc1ccccc1.
What is the InChIKey of 2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid?
The InChIKey is YUBBZXIVRSNJIG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-7-10(12(17)14-8-11(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16)/t10-/m1/s1.
What are the key properties of 2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid?
2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid has a molecular weight of 255.70 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid is sourced from PubChem (CID 11448220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).