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

C13H17BrN2O4 — CID 61420344

IUPAC2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N(C)Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-8(17)11(12(18)19)15-13(20)16(2)7-9-5-3-4-6-10(9)14/h3-6,8,11,17H,7H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyXMJHERACFUBDSC-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.42
Rot. Bonds5

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

2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid (PubChem CID 61420344) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
PubChem CID61420344
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N(C)Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-8(17)11(12(18)19)15-13(20)16(2)7-9-5-3-4-6-10(9)14/h3-6,8,11,17H,7H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyXMJHERACFUBDSC-UHFFFAOYSA-N
XLogP1.42
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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)methyl-methylcarbamoyl]amino]hexanoic acid
CID 61420536
(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010281
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61417870
(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 104965970
2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638488
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959
5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 61420483
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 78971015
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid (CID 61420344) is 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)N(C)Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is XMJHERACFUBDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(17)11(12(18)19)15-13(20)16(2)7-9-5-3-4-6-10(9)14/h3-6,8,11,17H,7H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 61420344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).