3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid

C13H17N3O5 — CID 107810967

IUPAC3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O5/c1-3-9(7-12(17)18)14-13(19)15-10-5-4-6-11(8(10)2)16(20)21/h4-6,9H,3,7H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyBIPCBYGGAYWXEX-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.28
Rot. Bonds6

About 3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid

3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid (PubChem CID 107810967) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
PubChem CID107810967
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O5/c1-3-9(7-12(17)18)14-13(19)15-10-5-4-6-11(8(10)2)16(20)21/h4-6,9H,3,7H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyBIPCBYGGAYWXEX-UHFFFAOYSA-N
XLogP2.28
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995
3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
CID 81066594
1-(3-ethyl-2-hydroxypentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111116780
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid
CID 57268537
2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 56777668
2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid
CID 107810958
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea
CID 127266317
1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111120461
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid (CID 107810967) is 3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid is CCC(CC(=O)O)NC(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid?
The InChIKey is BIPCBYGGAYWXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-9(7-12(17)18)14-13(19)15-10-5-4-6-11(8(10)2)16(20)21/h4-6,9H,3,7H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid?
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107810967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).