2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid

C15H21BrN2O3 — CID 61415366

IUPAC2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)N(C)Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-4-10(2)13(14(19)20)17-15(21)18(3)9-11-5-7-12(16)8-6-11/h5-8,10,13H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyASNMEQAHFSKQPI-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.09
Rot. Bonds6

About 2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid

2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid (PubChem CID 61415366) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
PubChem CID61415366
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)N(C)Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-4-10(2)13(14(19)20)17-15(21)18(3)9-11-5-7-12(16)8-6-11/h5-8,10,13H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyASNMEQAHFSKQPI-UHFFFAOYSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415188
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
(2R)-2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826606
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 104965970
(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64518696
(2S)-3-methyl-2-[[methyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 61199113
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61172016
5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686336
3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid (CID 61415366) is 2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)N(C)Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is ASNMEQAHFSKQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-4-10(2)13(14(19)20)17-15(21)18(3)9-11-5-7-12(16)8-6-11/h5-8,10,13H,4,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid?
2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61415366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).