3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid

C14H17N3O5 — CID 122018507

IUPAC3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N(Cc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H17N3O5/c18-13(19)6-7-15-14(20)16(11-4-5-11)9-10-2-1-3-12(8-10)17(21)22/h1-3,8,11H,4-7,9H2,(H,15,20)(H,18,19)
InChIKeyLHSFQPXXHAXTSI-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.74
Rot. Bonds7

About 3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid

3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 122018507) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid
PubChem CID122018507
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N(Cc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H17N3O5/c18-13(19)6-7-15-14(20)16(11-4-5-11)9-10-2-1-3-12(8-10)17(21)22/h1-3,8,11H,4-7,9H2,(H,15,20)(H,18,19)
InChIKeyLHSFQPXXHAXTSI-UHFFFAOYSA-N
XLogP1.74
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
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

3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122018201
1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea
CID 110908553
2-amino-N-cyclopropyl-N-[(3-nitrophenyl)methyl]-2-phenylacetamide
CID 86784319
3-[methyl-[2-(3-nitrophenyl)ethylcarbamoyl]amino]propanoic acid
CID 122008086
2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 60833489
4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
CID 122022106
N-cyclopropyl-5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-3-carboxamide
CID 71914873
N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650369
3-(3-nitroanilino)propanoic acid
CID 3428930
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
3-[methyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 112700770
4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
CID 122021537

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid (CID 122018507) is 3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid is O=C(O)CCNC(=O)N(Cc1cccc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of 3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is LHSFQPXXHAXTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c18-13(19)6-7-15-14(20)16(11-4-5-11)9-10-2-1-3-12(8-10)17(21)22/h1-3,8,11H,4-7,9H2,(H,15,20)(H,18,19).
What are the key properties of 3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid?
3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 307.31 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122018507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).