(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid

C18H17Cl2NO3 — CID 1125985

IUPAC(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
SMILESC[C@H](c1ccccc1)[C@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C18H17Cl2NO3/c1-11(12-5-3-2-4-6-12)14(18(23)24)10-17(22)21-13-7-8-15(19)16(20)9-13/h2-9,11,14H,10H2,1H3,(H,21,22)(H,23,24)/t11-,14+/m1/s1
InChIKeyPQVHGMSCEMSDMZ-RISCZKNCSA-N
MW366.24 g/mol
LogP4.83
Rot. Bonds6

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

(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid (PubChem CID 1125985) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is (2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
PubChem CID1125985
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
SMILESC[C@H](c1ccccc1)[C@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C18H17Cl2NO3/c1-11(12-5-3-2-4-6-12)14(18(23)24)10-17(22)21-13-7-8-15(19)16(20)9-13/h2-9,11,14H,10H2,1H3,(H,21,22)(H,23,24)/t11-,14+/m1/s1
InChIKeyPQVHGMSCEMSDMZ-RISCZKNCSA-N
XLogP4.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 93036339
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
3-amino-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 43105358
3-acetamido-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 24638755
4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid
CID 134117749
3,3-dichloro-N-(3,4-dichlorophenyl)propanamide
CID 67062966
(2R)-4-anilino-4-oxo-2-[(1R)-1-phenylethyl]butanoate
CID 6944580
(2R)-4-(2-iodoanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1117855
4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
CID 3128931
N'-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)propanediamide
CID 108954400
2-(1-phenylethyl)butanedioic acid
CID 2837676
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237443

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid?
The IUPAC name of (2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid (CID 1125985) is (2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid.
What is the SMILES notation for (2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid?
The canonical SMILES for (2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid is C[C@H](c1ccccc1)[C@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid?
The InChIKey is PQVHGMSCEMSDMZ-RISCZKNCSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-11(12-5-3-2-4-6-12)14(18(23)24)10-17(22)21-13-7-8-15(19)16(20)9-13/h2-9,11,14H,10H2,1H3,(H,21,22)(H,23,24)/t11-,14+/m1/s1.
What are the key properties of (2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid?
(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid has a molecular weight of 366.24 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid is sourced from PubChem (CID 1125985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).