4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid

C13H26N2O4 — CID 81089259

IUPAC4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid
SMILESCOCCCC(N)C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O4/c1-10(2)15(8-4-7-12(16)17)13(18)11(14)6-5-9-19-3/h10-11H,4-9,14H2,1-3H3,(H,16,17)
InChIKeyQMBPXBFNFMFCPB-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.84
Rot. Bonds10

About 4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid

4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid (PubChem CID 81089259) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid
PubChem CID81089259
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid
SMILESCOCCCC(N)C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O4/c1-10(2)15(8-4-7-12(16)17)13(18)11(14)6-5-9-19-3/h10-11H,4-9,14H2,1-3H3,(H,16,17)
InChIKeyQMBPXBFNFMFCPB-UHFFFAOYSA-N
XLogP0.84
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-methoxy-N-propan-2-yl-N-propylpentanamide
CID 81081647
2-amino-N-ethyl-5-methoxy-N-propan-2-ylpentanamide
CID 81081261
2-amino-N-butan-2-yl-5-methoxy-N-(2-methoxyethyl)pentanamide
CID 81088100
2-amino-N-butan-2-yl-N-ethyl-5-methoxypentanamide
CID 81082232
4-amino-5-oxo-5-[propan-2-yl(propyl)amino]pentanoic acid
CID 64896188
4-[[2-methoxyethyl(methyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61428193
2-amino-5-methoxy-N-(3-methoxypropyl)-N-methylpentanamide
CID 81088448
4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid
CID 76894241
(2R)-2-amino-N-(2-methoxyethyl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 104908944
(2R)-2-amino-N-(2-methoxyethyl)-N-propan-2-ylbutanamide
CID 82949069
2-amino-N-(2-hydroxyethyl)-5-methoxy-N-methylpentanamide
CID 81082818
2-[(2-amino-5-methoxypentanoyl)-ethylamino]acetic acid
CID 81088213

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid (CID 81089259) is 4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid is COCCCC(N)C(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid?
The InChIKey is QMBPXBFNFMFCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-10(2)15(8-4-7-12(16)17)13(18)11(14)6-5-9-19-3/h10-11H,4-9,14H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid?
4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid has a molecular weight of 274.36 g/mol, XLogP of 0.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 81089259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).