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

C15H20ClNO3 — CID 119238087

IUPAC(2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
SMILESCCC(CC)(C(=O)N[C@@H](C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-4-15(5-2,11-6-8-12(16)9-7-11)14(20)17-10(3)13(18)19/h6-10H,4-5H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyDJPUTRCJLXGMHF-JTQLQIEISA-N
MW297.78 g/mol
LogP2.99
Rot. Bonds6

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

(2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid (PubChem CID 119238087) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
PubChem CID119238087
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
SMILESCCC(CC)(C(=O)N[C@@H](C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-4-15(5-2,11-6-8-12(16)9-7-11)14(20)17-10(3)13(18)19/h6-10H,4-5H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyDJPUTRCJLXGMHF-JTQLQIEISA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
CID 119244030
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 110466165
N-(3-amino-2-methylpropyl)-2-(4-chlorophenyl)-2-ethylbutanamide
CID 119996737
3-[(2-ethyl-2-phenylbutanoyl)amino]-2-methylpropanoic acid
CID 119237596
2-(4-chlorophenyl)-2-ethyl-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119431156
2-[(4-chlorophenyl)carbamothioylamino]propanoic acid
CID 87649515
3-(4-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoic acid
CID 62397630
(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid
CID 54964203
2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid
CID 119172027
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid
CID 69205141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid (CID 119238087) is (2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid is CCC(CC)(C(=O)N[C@@H](C)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid?
The InChIKey is DJPUTRCJLXGMHF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-4-15(5-2,11-6-8-12(16)9-7-11)14(20)17-10(3)13(18)19/h6-10H,4-5H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid?
(2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid has a molecular weight of 297.78 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 119238087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).