(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid

C13H17BrN2O3 — CID 7592117

IUPAC(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
SMILESCCCN[C@@H](CC(=O)Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-2-7-15-11(13(18)19)8-12(17)16-10-6-4-3-5-9(10)14/h3-6,11,15H,2,7-8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyNRCXDFUYJKOSBL-NSHDSACASA-N
MW329.19 g/mol
LogP2.23
Rot. Bonds7

About (2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid

(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid (PubChem CID 7592117) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
PubChem CID7592117
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
SMILESCCCN[C@@H](CC(=O)Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-2-7-15-11(13(18)19)8-12(17)16-10-6-4-3-5-9(10)14/h3-6,11,15H,2,7-8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyNRCXDFUYJKOSBL-NSHDSACASA-N
XLogP2.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592403
(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592139
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
N-(2-bromophenyl)butanamide
CID 732405
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7592265
4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid
CID 6852100
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592478
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid?
The IUPAC name of (2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid (CID 7592117) is (2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid?
The canonical SMILES for (2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid is CCCN[C@@H](CC(=O)Nc1ccccc1Br)C(=O)O.
What is the InChIKey of (2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid?
The InChIKey is NRCXDFUYJKOSBL-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-2-7-15-11(13(18)19)8-12(17)16-10-6-4-3-5-9(10)14/h3-6,11,15H,2,7-8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid?
(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid is sourced from PubChem (CID 7592117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).