4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid

C13H27N3O3 — CID 64888379

IUPAC4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid
SMILESCC(C)N(C)CCCCNC(=O)C(N)CCC(=O)O
InChIInChI=1S/C13H27N3O3/c1-10(2)16(3)9-5-4-8-15-13(19)11(14)6-7-12(17)18/h10-11H,4-9,14H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyQCVOZJDZOWKNAS-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.42
Rot. Bonds10

About 4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid

4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid (PubChem CID 64888379) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid
PubChem CID64888379
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid
SMILESCC(C)N(C)CCCCNC(=O)C(N)CCC(=O)O
InChIInChI=1S/C13H27N3O3/c1-10(2)16(3)9-5-4-8-15-13(19)11(14)6-7-12(17)18/h10-11H,4-9,14H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyQCVOZJDZOWKNAS-UHFFFAOYSA-N
XLogP0.42
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(6-hydroxyhexylamino)-5-oxopentanoic acid
CID 107842457
2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106047623
4-amino-5-[(4-amino-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64890076
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587
5-amino-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pentanamide
CID 82011389
6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
CID 62636535
2-(aminomethyl)-4,4-dimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]pentanamide
CID 107471993
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-3-phenylpropanamide
CID 106047732
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
6-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103868717
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559
3-[(6-acetamido-2-aminohexanoyl)amino]propanoic acid
CID 175463693

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid (CID 64888379) is 4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid is CC(C)N(C)CCCCNC(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid?
The InChIKey is QCVOZJDZOWKNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-10(2)16(3)9-5-4-8-15-13(19)11(14)6-7-12(17)18/h10-11H,4-9,14H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid?
4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid has a molecular weight of 273.38 g/mol, XLogP of 0.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid is sourced from PubChem (CID 64888379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).