(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid

C11H13N3O6 — CID 107810953

IUPAC(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1c(NC(=O)N[C@H](CO)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-6-7(3-2-4-9(6)14(19)20)12-11(18)13-8(5-15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18)/t8-/m1/s1
InChIKeyFCDXBPCLHOXCLP-MRVPVSSYSA-N
MW283.24 g/mol
LogP0.47
Rot. Bonds5

About (2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid

(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 107810953) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID107810953
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1c(NC(=O)N[C@H](CO)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-6-7(3-2-4-9(6)14(19)20)12-11(18)13-8(5-15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18)/t8-/m1/s1
InChIKeyFCDXBPCLHOXCLP-MRVPVSSYSA-N
XLogP0.47
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.47
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-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61183463
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107810967
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea
CID 127266317
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
(2-methyl-3-nitrophenyl)urea
CID 22416531
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid (CID 107810953) is (2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid is Cc1c(NC(=O)N[C@H](CO)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of (2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is FCDXBPCLHOXCLP-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-6-7(3-2-4-9(6)14(19)20)12-11(18)13-8(5-15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18)/t8-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 283.24 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107810953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).