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

C14H19ClN2O3 — CID 122483135

IUPAC3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILESCC(C)[C@H](N)C(=O)NC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O3/c1-8(2)13(16)14(20)17-11(7-12(18)19)9-3-5-10(15)6-4-9/h3-6,8,11,13H,7,16H2,1-2H3,(H,17,20)(H,18,19)/t11?,13-/m0/s1
InChIKeyFHQHIEVOCBOQLC-YUZLPWPTSA-N
MW298.77 g/mol
LogP1.96
Rot. Bonds6

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

3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid (PubChem CID 122483135) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
PubChem CID122483135
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILESCC(C)[C@H](N)C(=O)NC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O3/c1-8(2)13(16)14(20)17-11(7-12(18)19)9-3-5-10(15)6-4-9/h3-6,8,11,13H,7,16H2,1-2H3,(H,17,20)(H,18,19)/t11?,13-/m0/s1
InChIKeyFHQHIEVOCBOQLC-YUZLPWPTSA-N
XLogP1.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 61159314
3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 58143312
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 22883019
(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid
CID 7045314
(3S)-3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 120606635
(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid
CID 120531575
2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
CID 114010258
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
(2R)-2-amino-N-[1-(3-chlorophenyl)propyl]-3-methylbutanamide
CID 79011821
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid (CID 122483135) is 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid is CC(C)[C@H](N)C(=O)NC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is FHQHIEVOCBOQLC-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(2)13(16)14(20)17-11(7-12(18)19)9-3-5-10(15)6-4-9/h3-6,8,11,13H,7,16H2,1-2H3,(H,17,20)(H,18,19)/t11?,13-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid?
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 298.77 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 122483135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).