3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid

C13H23N3O4 — CID 174221652

IUPAC3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)N(C=O)C1CCCCC1
InChIInChI=1S/C13H23N3O4/c1-9(15-13(20)11(14)7-12(18)19)16(8-17)10-5-3-2-4-6-10/h8-11H,2-7,14H2,1H3,(H,15,20)(H,18,19)
InChIKeyQQAVLARZERVWSM-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.04
Rot. Bonds7

About 3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid

3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid (PubChem CID 174221652) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid
PubChem CID174221652
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)N(C=O)C1CCCCC1
InChIInChI=1S/C13H23N3O4/c1-9(15-13(20)11(14)7-12(18)19)16(8-17)10-5-3-2-4-6-10/h8-11H,2-7,14H2,1H3,(H,15,20)(H,18,19)
InChIKeyQQAVLARZERVWSM-UHFFFAOYSA-N
XLogP0.04
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid (CID 174221652) is 3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)N(C=O)C1CCCCC1.
What is the InChIKey of 3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is QQAVLARZERVWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-9(15-13(20)11(14)7-12(18)19)16(8-17)10-5-3-2-4-6-10/h8-11H,2-7,14H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 174221652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).