2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid

C17H24BrN3O4 — CID 71525458

IUPAC2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C17H24BrN3O4/c1-10(2)9-13(14(22)21-17(3,4)15(23)24)20-16(25)19-12-7-5-11(18)6-8-12/h5-8,10,13H,9H2,1-4H3,(H,21,22)(H,23,24)(H2,19,20,25)/t13-/m0/s1
InChIKeyWUZBUPYJADEKRK-ZDUSSCGKSA-N
MW414.30 g/mol
LogP2.96
Rot. Bonds7

About 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid

2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid (PubChem CID 71525458) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid
PubChem CID71525458
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Name2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C17H24BrN3O4/c1-10(2)9-13(14(22)21-17(3,4)15(23)24)20-16(25)19-12-7-5-11(18)6-8-12/h5-8,10,13H,9H2,1-4H3,(H,21,22)(H,23,24)(H2,19,20,25)/t13-/m0/s1
InChIKeyWUZBUPYJADEKRK-ZDUSSCGKSA-N
XLogP2.96
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

((4-Bromophenyl)carbamoyl)-L-leucylglycine
CID 71526099
(S)-2-(3-((S)-1-Carboxy-5-(3-(4-bromophenyl)ureido)pentyl)ureido)pentanedioic Acid
CID 24953443
2-methyl-2-{[(2S)-4-methyl-2-({[4-(trifluoromethyl)phenyl]carbamoyl} amino)pentanoyl]amino} propanoic acid
CID 71525378
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
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-butyric acid
CID 943768
2-(4-Bromo-phenylamino)-4-methyl-pentanoic acid cyanomethyl-amide
CID 22236159
(2S)-2-amino-3-[[(2S)-5-(4-bromo-N-hydroxyanilino)-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]carbamoylamino]propanoic acid
CID 44222101
(2S)-2-[(2-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584426
(2S)-2-[(3-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584554
2-[(4-bromophenyl)carbamoylamino]-2-cyclopentyl-N-(oxetan-3-yl)acetamide
CID 162656471
N-(azetidin-3-yl)-2-[(4-bromophenyl)carbamoylamino]-2-cyclopentylacetamide
CID 162673364

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid (CID 71525458) is 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid?
The InChIKey is WUZBUPYJADEKRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-10(2)9-13(14(22)21-17(3,4)15(23)24)20-16(25)19-12-7-5-11(18)6-8-12/h5-8,10,13H,9H2,1-4H3,(H,21,22)(H,23,24)(H2,19,20,25)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid?
2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid has a molecular weight of 414.30 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 71525458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).