3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid

C17H31N3O4 — CID 13247874

IUPAC3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC1C(C)(C)CCCC1(C)C
InChIInChI=1S/C17H31N3O4/c1-10(19-14(24)11(18)9-12(21)22)13(23)20-15-16(2,3)7-6-8-17(15,4)5/h10-11,15H,6-9,18H2,1-5H3,(H,19,24)(H,20,23)(H,21,22)
InChIKeyRSMRCCFYFDOGPB-UHFFFAOYSA-N
MW341.45 g/mol
LogP1.01
Rot. Bonds6

About 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid

3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid (PubChem CID 13247874) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid
PubChem CID13247874
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC1C(C)(C)CCCC1(C)C
InChIInChI=1S/C17H31N3O4/c1-10(19-14(24)11(18)9-12(21)22)13(23)20-15-16(2,3)7-6-8-17(15,4)5/h10-11,15H,6-9,18H2,1-5H3,(H,19,24)(H,20,23)(H,21,22)
InChIKeyRSMRCCFYFDOGPB-UHFFFAOYSA-N
XLogP1.01
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid (CID 13247874) is 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid is CC(NC(=O)C(N)CC(=O)O)C(=O)NC1C(C)(C)CCCC1(C)C.
What is the InChIKey of 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid?
The InChIKey is RSMRCCFYFDOGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-10(19-14(24)11(18)9-12(21)22)13(23)20-15-16(2,3)7-6-8-17(15,4)5/h10-11,15H,6-9,18H2,1-5H3,(H,19,24)(H,20,23)(H,21,22).
What are the key properties of 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid?
3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid has a molecular weight of 341.45 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 13247874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).