3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid

C14H27N3O4 — CID 106239160

IUPAC3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)NC(=O)NCCCCC(N)=O
InChIInChI=1S/C14H27N3O4/c1-14(2,3)9-10(8-12(19)20)17-13(21)16-7-5-4-6-11(15)18/h10H,4-9H2,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyOCXAORRFKLPRLO-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.22
Rot. Bonds9

About 3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid

3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid (PubChem CID 106239160) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid
PubChem CID106239160
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)NC(=O)NCCCCC(N)=O
InChIInChI=1S/C14H27N3O4/c1-14(2,3)9-10(8-12(19)20)17-13(21)16-7-5-4-6-11(15)18/h10H,4-9H2,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyOCXAORRFKLPRLO-UHFFFAOYSA-N
XLogP1.22
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid
CID 122022104
2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 106238825
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114162518
5,5-dimethyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]hexanoic acid
CID 113496880
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide
CID 113496988
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104867277
3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid
CID 107146590
3-[(5-amino-5-oxopentyl)amino]butanoic acid
CID 106237220
3-[[(2R)-2-aminopentanoyl]amino]-5,5-dimethylhexanoic acid
CID 107570673
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106239078

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid?
The IUPAC name of 3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid (CID 106239160) is 3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid is CC(C)(C)CC(CC(=O)O)NC(=O)NCCCCC(N)=O.
What is the InChIKey of 3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid?
The InChIKey is OCXAORRFKLPRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-14(2,3)9-10(8-12(19)20)17-13(21)16-7-5-4-6-11(15)18/h10H,4-9H2,1-3H3,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid?
3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 106239160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).