4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid

C18H18ClNO3 — CID 70687826

IUPAC4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILES[2H]C([2H])(C(=O)c1ccccc1Cl)C(N[C@@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C18H18ClNO3/c1-12(13-7-3-2-4-8-13)20-16(18(22)23)11-17(21)14-9-5-6-10-15(14)19/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1/i11D2
InChIKeySPELZRHAASKTIW-AAVPFINGSA-N
MW333.81 g/mol
LogP3.72
Rot. Bonds7

About 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid

4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid (PubChem CID 70687826) has the molecular formula C18H18ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
PubChem CID70687826
Molecular FormulaC18H18ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILES[2H]C([2H])(C(=O)c1ccccc1Cl)C(N[C@@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C18H18ClNO3/c1-12(13-7-3-2-4-8-13)20-16(18(22)23)11-17(21)14-9-5-6-10-15(14)19/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1/i11D2
InChIKeySPELZRHAASKTIW-AAVPFINGSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid with MolForge

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Related Compounds

3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
(2R)-3-fluoro-2-(1-phenylethylamino)propanoic acid
CID 71360379
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 163478461
(2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid
CID 7590961
4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 70692011
2-amino-3-chloro-N-(1-phenylethyl)benzamide
CID 82546896
2-(1-phenylethylamino)butanamide
CID 62899453
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-phenylacetic acid
CID 103257236
(2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid
CID 70280028
2-chloro-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110949128
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid (CID 70687826) is 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid is [2H]C([2H])(C(=O)c1ccccc1Cl)C(N[C@@H](C)c1ccccc1)C(=O)O.
What is the InChIKey of 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The InChIKey is SPELZRHAASKTIW-AAVPFINGSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12(13-7-3-2-4-8-13)20-16(18(22)23)11-17(21)14-9-5-6-10-15(14)19/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1/i11D2.
What are the key properties of 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid has a molecular weight of 333.81 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3,3-dideuterio-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 70687826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).