4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid

C15H19N3O5 — CID 122022106

IUPAC4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(Cc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H19N3O5/c19-14(20)6-3-9-16-15(21)17(12-7-8-12)10-11-4-1-2-5-13(11)18(22)23/h1-2,4-5,12H,3,6-10H2,(H,16,21)(H,19,20)
InChIKeyJWANGZIVVZHPCP-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.13
Rot. Bonds8

About 4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid

4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 122022106) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
PubChem CID122022106
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(Cc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H19N3O5/c19-14(20)6-3-9-16-15(21)17(12-7-8-12)10-11-4-1-2-5-13(11)18(22)23/h1-2,4-5,12H,3,6-10H2,(H,16,21)(H,19,20)
InChIKeyJWANGZIVVZHPCP-UHFFFAOYSA-N
XLogP2.13
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 60844176
4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
CID 122021537
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid
CID 122018507
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid
CID 122018494
4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
CID 122022034
6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 175958630
4-[[cyclopentyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122022295
8-[(2-nitrophenyl)carbamoylamino]octanoic acid
CID 15858542
(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
CID 87561557
6-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]amino]hexanoic acid
CID 61435678

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid (CID 122022106) is 4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid is O=C(O)CCCNC(=O)N(Cc1ccccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is JWANGZIVVZHPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c19-14(20)6-3-9-16-15(21)17(12-7-8-12)10-11-4-1-2-5-13(11)18(22)23/h1-2,4-5,12H,3,6-10H2,(H,16,21)(H,19,20).
What are the key properties of 4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid?
4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 321.33 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).