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

C12H15BrN2O4 — CID 61420011

IUPAC(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
SMILESCN(Cc1ccccc1Br)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-15(6-8-4-2-3-5-9(8)13)12(19)14-10(7-16)11(17)18/h2-5,10,16H,6-7H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyQUHAOMCQIWYLDJ-JTQLQIEISA-N
MW331.17 g/mol
LogP1.04
Rot. Bonds5

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

(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid (PubChem CID 61420011) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is (2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
PubChem CID61420011
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
SMILESCN(Cc1ccccc1Br)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-15(6-8-4-2-3-5-9(8)13)12(19)14-10(7-16)11(17)18/h2-5,10,16H,6-7H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyQUHAOMCQIWYLDJ-JTQLQIEISA-N
XLogP1.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid
CID 81084331
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 61420536
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61414825
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344
3-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61423971
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 61417871
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 61413250
2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638488
5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 61420483
4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61414780

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid (CID 61420011) is (2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid is CN(Cc1ccccc1Br)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is QUHAOMCQIWYLDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-15(6-8-4-2-3-5-9(8)13)12(19)14-10(7-16)11(17)18/h2-5,10,16H,6-7H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61420011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).