(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid

C18H18Cl2N2O3 — CID 40567011

IUPAC(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
SMILESO=C(C[C@@H](NCCc1ccccc1)C(=O)O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H18Cl2N2O3/c19-13-7-4-8-14(17(13)20)22-16(23)11-15(18(24)25)21-10-9-12-5-2-1-3-6-12/h1-8,15,21H,9-11H2,(H,22,23)(H,24,25)/t15-/m1/s1
InChIKeyGFULNRADMVOYRC-OAHLLOKOSA-N
MW381.26 g/mol
LogP3.61
Rot. Bonds8

About (2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid

(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid (PubChem CID 40567011) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is (2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
PubChem CID40567011
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
SMILESO=C(C[C@@H](NCCc1ccccc1)C(=O)O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H18Cl2N2O3/c19-13-7-4-8-14(17(13)20)22-16(23)11-15(18(24)25)21-10-9-12-5-2-1-3-6-12/h1-8,15,21H,9-11H2,(H,22,23)(H,24,25)/t15-/m1/s1
InChIKeyGFULNRADMVOYRC-OAHLLOKOSA-N
XLogP3.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
CID 16807005
(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40609007
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 4752855
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18592776
4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18858328
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
(3S)-N-(2,3-dichlorophenyl)-3-phenylbutanamide
CID 1122017
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 3372986

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The IUPAC name of (2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid (CID 40567011) is (2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The canonical SMILES for (2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid is O=C(C[C@@H](NCCc1ccccc1)C(=O)O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The InChIKey is GFULNRADMVOYRC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c19-13-7-4-8-14(17(13)20)22-16(23)11-15(18(24)25)21-10-9-12-5-2-1-3-6-12/h1-8,15,21H,9-11H2,(H,22,23)(H,24,25)/t15-/m1/s1.
What are the key properties of (2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid has a molecular weight of 381.26 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 40567011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).