2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid

C18H26BrN3O4 — CID 123305118

IUPAC2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C(CC(C)C)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H26BrN3O4/c1-4-9-22(11-16(23)24)17(25)15(10-12(2)3)21-18(26)20-14-7-5-13(19)6-8-14/h5-8,12,15H,4,9-11H2,1-3H3,(H,23,24)(H2,20,21,26)
InChIKeyFECATLHSWCRHFI-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.31
Rot. Bonds9

About 2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid

2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid (PubChem CID 123305118) has the molecular formula C18H26BrN3O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid
PubChem CID123305118
Molecular FormulaC18H26BrN3O4
Molecular Weight428.33 g/mol
Exact Mass427.11
IUPAC Name2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C(CC(C)C)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H26BrN3O4/c1-4-9-22(11-16(23)24)17(25)15(10-12(2)3)21-18(26)20-14-7-5-13(19)6-8-14/h5-8,12,15H,4,9-11H2,1-3H3,(H,23,24)(H2,20,21,26)
InChIKeyFECATLHSWCRHFI-UHFFFAOYSA-N
XLogP3.31
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
CID 123182270
(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid
CID 158110173
(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525827
(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525916
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
CID 71525640
(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid
CID 149241995
(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide
CID 146969662
2-[(4-bromophenyl)carbamoylamino]-N-methylpentanamide
CID 90387021
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
CID 123948358
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid (CID 123305118) is 2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)C(CC(C)C)NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid?
The InChIKey is FECATLHSWCRHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O4/c1-4-9-22(11-16(23)24)17(25)15(10-12(2)3)21-18(26)20-14-7-5-13(19)6-8-14/h5-8,12,15H,4,9-11H2,1-3H3,(H,23,24)(H2,20,21,26).
What are the key properties of 2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid?
2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid has a molecular weight of 428.33 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid is sourced from PubChem (CID 123305118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).