4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid

C13H26N2O3 — CID 76894241

IUPAC4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)C(N)C(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-9(2)15(8-6-7-10(16)17)12(18)11(14)13(3,4)5/h9,11H,6-8,14H2,1-5H3,(H,16,17)
InChIKeyBPDZAGBINBFKHR-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.46
Rot. Bonds6

About 4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid

4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid (PubChem CID 76894241) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid
PubChem CID76894241
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)C(N)C(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-9(2)15(8-6-7-10(16)17)12(18)11(14)13(3,4)5/h9,11H,6-8,14H2,1-5H3,(H,16,17)
InChIKeyBPDZAGBINBFKHR-UHFFFAOYSA-N
XLogP1.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(3-hydroxypropyl)-3,3-dimethyl-N-propan-2-ylbutanamide
CID 61158175
4-[(3-amino-2,2,3-trimethylbutanoyl)-propan-2-ylamino]butanoic acid
CID 65269921
4-[3-aminobutanoyl(propan-2-yl)amino]butanoic acid
CID 61160723
4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid
CID 62679528
4-[(2-amino-5-methoxypentanoyl)-propan-2-ylamino]butanoic acid
CID 81089259
(2R)-2-amino-3,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 103929257
4-[(2-methoxy-2-methylpropanoyl)-propan-2-ylamino]butanoic acid
CID 103018314
4-[propan-2-yl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 61196397
4-[[ethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61195639
4-[(2-amino-2-cyclopropylpropanoyl)-propan-2-ylamino]butanoic acid
CID 61161104
4-[(3-methyl-2-propan-2-ylbutyl)-propan-2-ylamino]butanoic acid
CID 114282079
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid (CID 76894241) is 4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)C(N)C(C)(C)C.
What is the InChIKey of 4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid?
The InChIKey is BPDZAGBINBFKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(2)15(8-6-7-10(16)17)12(18)11(14)13(3,4)5/h9,11H,6-8,14H2,1-5H3,(H,16,17).
What are the key properties of 4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid?
4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 76894241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).