(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid

C11H12BrN3O6 — CID 104815400

IUPAC(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@H](CO)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O6/c1-5-2-6(12)7(3-9(5)15(20)21)13-11(19)14-8(4-16)10(17)18/h2-3,8,16H,4H2,1H3,(H,17,18)(H2,13,14,19)/t8-/m1/s1
InChIKeyFNLWBWJLAMMTAL-MRVPVSSYSA-N
MW362.14 g/mol
LogP1.23
Rot. Bonds5

About (2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid

(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 104815400) has the molecular formula C11H12BrN3O6 and a molecular weight of 362.14 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID104815400
Molecular FormulaC11H12BrN3O6
Molecular Weight362.14 g/mol
Exact Mass360.99
IUPAC Name(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@H](CO)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O6/c1-5-2-6(12)7(3-9(5)15(20)21)13-11(19)14-8(4-16)10(17)18/h2-3,8,16H,4H2,1H3,(H,17,18)(H2,13,14,19)/t8-/m1/s1
InChIKeyFNLWBWJLAMMTAL-MRVPVSSYSA-N
XLogP1.23
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea
CID 75503857
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
CID 104815395
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
CID 75477163
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230
2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 104815294
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 107570599
(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 103145571

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid (CID 104815400) is (2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid is Cc1cc(Br)c(NC(=O)N[C@H](CO)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is FNLWBWJLAMMTAL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12BrN3O6/c1-5-2-6(12)7(3-9(5)15(20)21)13-11(19)14-8(4-16)10(17)18/h2-3,8,16H,4H2,1H3,(H,17,18)(H2,13,14,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid?
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 362.14 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 104815400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).