2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid

C14H21ClN2O4 — CID 22411398

IUPAC2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid
SMILESCC(C)C(N)C(=O)O.NC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C9H10ClNO2.C5H11NO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-3(2)4(6)5(7)8/h1-4,8H,5,11H2,(H,12,13);3-4H,6H2,1-2H3,(H,7,8)
InChIKeyOVZLVQZYFBMUDQ-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.35
Rot. Bonds5

About 2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid

2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid (PubChem CID 22411398) has the molecular formula C14H21ClN2O4 and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid
PubChem CID22411398
Molecular FormulaC14H21ClN2O4
Molecular Weight316.79 g/mol
Exact Mass316.12
IUPAC Name2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid
SMILESCC(C)C(N)C(=O)O.NC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C9H10ClNO2.C5H11NO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-3(2)4(6)5(7)8/h1-4,8H,5,11H2,(H,12,13);3-4H,6H2,1-2H3,(H,7,8)
InChIKeyOVZLVQZYFBMUDQ-UHFFFAOYSA-N
XLogP1.35
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 67120739
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-amino-3-methylbutanoic acid
CID 161457314
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889
2-amino-3-phenylpropanoic acid;chlorobenzene
CID 174438338
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)
CID 67055229

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid?
The IUPAC name of 2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid (CID 22411398) is 2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid is CC(C)C(N)C(=O)O.NC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid?
The InChIKey is OVZLVQZYFBMUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2.C5H11NO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-3(2)4(6)5(7)8/h1-4,8H,5,11H2,(H,12,13);3-4H,6H2,1-2H3,(H,7,8).
What are the key properties of 2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid?
2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid has a molecular weight of 316.79 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid is sourced from PubChem (CID 22411398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).