(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid

C16H15Cl2NO2 — CID 118438240

IUPAC(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1
InChIInChI=1S/C16H15Cl2NO2/c17-14-7-6-11(9-15(14)18)8-13(10-16(20)21)19-12-4-2-1-3-5-12/h1-7,9,13,19H,8,10H2,(H,20,21)/t13-/m0/s1
InChIKeySNFOBJDZPVYOAS-ZDUSSCGKSA-N
MW324.21 g/mol
LogP4.49
Rot. Bonds6

About (3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid

(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid (PubChem CID 118438240) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is (3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid
PubChem CID118438240
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1
InChIInChI=1S/C16H15Cl2NO2/c17-14-7-6-11(9-15(14)18)8-13(10-16(20)21)19-12-4-2-1-3-5-12/h1-7,9,13,19H,8,10H2,(H,20,21)/t13-/m0/s1
InChIKeySNFOBJDZPVYOAS-ZDUSSCGKSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
(3S)-4-(4-cyanophenyl)-3-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoic acid
CID 67361893
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
CID 69226473
2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
CID 60794085
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 57205631
(3S)-4-naphthalen-2-yl-3-[(2-phenylacetyl)amino]butanoic acid
CID 67360770
(3R)-4-(3,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009785
(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
CID 7340434
2,3-bis(3,4-dichlorophenyl)propanoic acid
CID 131874584

Frequently Asked Questions

What is the IUPAC name of (3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid?
The IUPAC name of (3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid (CID 118438240) is (3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid.
What is the SMILES notation for (3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid?
The canonical SMILES for (3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid is O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1.
What is the InChIKey of (3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid?
The InChIKey is SNFOBJDZPVYOAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c17-14-7-6-11(9-15(14)18)8-13(10-16(20)21)19-12-4-2-1-3-5-12/h1-7,9,13,19H,8,10H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid?
(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid has a molecular weight of 324.21 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid is sourced from PubChem (CID 118438240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).