(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide

C16H21BrFN3O3 — CID 71526009

IUPAC(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide
SMILESCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H21BrFN3O3/c1-9(2)6-14(15(23)19-8-10(3)22)21-16(24)20-13-5-4-11(17)7-12(13)18/h4-5,7,9,14H,6,8H2,1-3H3,(H,19,23)(H2,20,21,24)/t14-/m0/s1
InChIKeyIUIJFVKTIGTRLF-AWEZNQCLSA-N
MW402.26 g/mol
LogP2.83
Rot. Bonds7

About (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide

(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide (PubChem CID 71526009) has the molecular formula C16H21BrFN3O3 and a molecular weight of 402.26 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide
PubChem CID71526009
Molecular FormulaC16H21BrFN3O3
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Name(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide
SMILESCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H21BrFN3O3/c1-9(2)6-14(15(23)19-8-10(3)22)21-16(24)20-13-5-4-11(17)7-12(13)18/h4-5,7,9,14H,6,8H2,1-3H3,(H,19,23)(H2,20,21,24)/t14-/m0/s1
InChIKeyIUIJFVKTIGTRLF-AWEZNQCLSA-N
XLogP2.83
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 52.83
H-Bond Donors ≤ 53
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
ethyl hydrogen ({[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} methyl)phosphonate
CID 89846407
(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)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea
CID 11418989
N-(4-bromo-3-methylphenyl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16291749
2-(4-Bromo-phenylamino)-4-methyl-pentanoic acid cyanomethyl-amide
CID 22236159
2-(2-Bromo-phenylamino)-4-methyl-pentanoic acid cyanomethyl-amide
CID 44393567
2-(3-Bromo-phenylamino)-4-methyl-pentanoic acid cyanomethyl-amide
CID 44393616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide?
The IUPAC name of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide (CID 71526009) is (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide.
What is the SMILES notation for (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide?
The canonical SMILES for (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide is CC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide?
The InChIKey is IUIJFVKTIGTRLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21BrFN3O3/c1-9(2)6-14(15(23)19-8-10(3)22)21-16(24)20-13-5-4-11(17)7-12(13)18/h4-5,7,9,14H,6,8H2,1-3H3,(H,19,23)(H2,20,21,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide?
(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide has a molecular weight of 402.26 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methyl-N-(2-oxopropyl)pentanamide is sourced from PubChem (CID 71526009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).