(2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid

C13H16ClNO4 — CID 91146536

IUPAC(2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid
SMILESC[C@H](C(=O)O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-9(13(18)19)15(8-12(16)17)7-6-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyVHBOMKGNXVQASV-SECBINFHSA-N
MW285.73 g/mol
LogP1.74
Rot. Bonds7

About (2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid

(2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid (PubChem CID 91146536) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is (2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid
PubChem CID91146536
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name(2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid
SMILESC[C@H](C(=O)O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-9(13(18)19)15(8-12(16)17)7-6-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyVHBOMKGNXVQASV-SECBINFHSA-N
XLogP1.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948550
(2S)-2-{[(4-chlorophenyl)methyl]amino}propanoic acid
CID 14259254
2-{[(2-Chlorophenyl)methyl](dimethylsulfamoyl)amino}propanoic acid
CID 23645759
4-(4-Chlorobenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56711980
2-[2-[(2-Chlorophenyl)methyl]pyrrolidin-1-yl]acetic acid
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(2S)-2-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]propanoic acid
CID 25063688
2-{[(4-Chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
CID 42935502
N-[2-(4-chlorophenyl)ethyl]glycine
CID 57148080
2-[2-(4-Chlorophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 100637475
(2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 164633269
4-amino-3-chloro-6-(4-chlorophenyl)-1-decyl-5-fluoro-2H-pyridine-2-carboxylic acid
CID 67420298
(2R)-2-[(2R)-4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]propanoic acid
CID 25063691

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid (CID 91146536) is (2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid is C[C@H](C(=O)O)N(CCc1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of (2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid?
The InChIKey is VHBOMKGNXVQASV-SECBINFHSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-9(13(18)19)15(8-12(16)17)7-6-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid?
(2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid has a molecular weight of 285.73 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 91146536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).