2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid

C15H21BrN2O3 — CID 61420536

IUPAC2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N(C)Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-3-4-9-13(14(19)20)17-15(21)18(2)10-11-7-5-6-8-12(11)16/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyOTLJSBXEVWDHCF-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.23
Rot. Bonds7

About 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid

2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid (PubChem CID 61420536) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid
PubChem CID61420536
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N(C)Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-3-4-9-13(14(19)20)17-15(21)18(2)10-11-7-5-6-8-12(11)16/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyOTLJSBXEVWDHCF-UHFFFAOYSA-N
XLogP3.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61420011
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid
CID 81084331
2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 61413925
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 61413250
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344
2-(2,6-dibromoanilino)hexanoic acid
CID 107601030
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
2-[[benzyl(methyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81085362
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 61417871
(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
CID 107146183
N-[(2-bromophenyl)methyl]-N-methylheptanamide
CID 113221232
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61414825

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid?
The IUPAC name of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid (CID 61420536) is 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid is CCCCC(NC(=O)N(C)Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid?
The InChIKey is OTLJSBXEVWDHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-3-4-9-13(14(19)20)17-15(21)18(2)10-11-7-5-6-8-12(11)16/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid?
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid is sourced from PubChem (CID 61420536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).