(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide

C14H18BrFN4O3 — CID 71526097

IUPAC(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(N)=O
InChIInChI=1S/C14H18BrFN4O3/c1-2-3-11(13(22)18-7-12(17)21)20-14(23)19-10-5-4-8(15)6-9(10)16/h4-6,11H,2-3,7H2,1H3,(H2,17,21)(H,18,22)(H2,19,20,23)/t11-/m0/s1
InChIKeyJYWZBPJPSWXWPV-NSHDSACASA-N
MW389.23 g/mol
LogP1.48
Rot. Bonds7

About (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide

(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide (PubChem CID 71526097) has the molecular formula C14H18BrFN4O3 and a molecular weight of 389.23 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide
PubChem CID71526097
Molecular FormulaC14H18BrFN4O3
Molecular Weight389.23 g/mol
Exact Mass388.05
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(N)=O
InChIInChI=1S/C14H18BrFN4O3/c1-2-3-11(13(22)18-7-12(17)21)20-14(23)19-10-5-4-8(15)6-9(10)16/h4-6,11H,2-3,7H2,1H3,(H2,17,21)(H,18,22)(H2,19,20,23)/t11-/m0/s1
InChIKeyJYWZBPJPSWXWPV-NSHDSACASA-N
XLogP1.48
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

((4-Bromophenyl)carbamoyl)-L-leucylglycine
CID 71526099
(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-N-[(3-hydroxy-1,2-oxazol-5-yl)methyl]-4-methylpentanamide
CID 71811752
2-{[(2S)-2-{[(4-bromophenyl)carbamoyl] amino}-4-methylpentanoyl]amino}-2-methylpropanoic acid
CID 71525458
diethyl ({[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} methyl)phosphonate
CID 71748303
1-(4-Bromophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783216
(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methyl-N-(2-oxopropyl)pentanamide
CID 71526011
(2S)-N-(2-amino-2-oxoethyl)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanamide
CID 71526098
1-(4-Bromophenyl)-2,4-imidazolidinedione
CID 870624
1-(4-Bromophenyl)-3-ethylurea
CID 4046615
N-(4-bromophenyl)-N'-(sec-butyl)urea
CID 6470273
N-{3-[(4-bromo-2-fluorophenyl)amino]-3-oxopropyl}-3-hydroxyquinoxaline-1(2H)-carboxamide
CID 17585559
2-(4-Bromo-phenylamino)-4-methyl-pentanoic acid cyanomethyl-amide
CID 22236159

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide (CID 71526097) is (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide is CCC[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide?
The InChIKey is JYWZBPJPSWXWPV-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrFN4O3/c1-2-3-11(13(22)18-7-12(17)21)20-14(23)19-10-5-4-8(15)6-9(10)16/h4-6,11H,2-3,7H2,1H3,(H2,17,21)(H,18,22)(H2,19,20,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide?
(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide has a molecular weight of 389.23 g/mol, XLogP of 1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide is sourced from PubChem (CID 71526097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).