(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid

C12H15ClN2O3 — CID 175952202

IUPAC(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-7(12(17)18)15-11(16)10(14)6-8-2-4-9(13)5-3-8/h2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t7-,10-/m0/s1
InChIKeyPVVLJCZPEYAMJA-XVKPBYJWSA-N
MW270.72 g/mol
LogP0.80
Rot. Bonds5

About (2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid (PubChem CID 175952202) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
PubChem CID175952202
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-7(12(17)18)15-11(16)10(14)6-8-2-4-9(13)5-3-8/h2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t7-,10-/m0/s1
InChIKeyPVVLJCZPEYAMJA-XVKPBYJWSA-N
XLogP0.80
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 19950021
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
(2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride
CID 70254310
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 81355557
(2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid
CID 90775747
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid (CID 175952202) is (2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid?
The InChIKey is PVVLJCZPEYAMJA-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(12(17)18)15-11(16)10(14)6-8-2-4-9(13)5-3-8/h2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t7-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid has a molecular weight of 270.72 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 175952202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).