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

C13H25NO3 — CID 62679528

IUPAC4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid
SMILESCCC(C)(C)C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H25NO3/c1-6-13(4,5)12(17)14(10(2)3)9-7-8-11(15)16/h10H,6-9H2,1-5H3,(H,15,16)
InChIKeyMVVCWLULYJIBBD-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.52
Rot. Bonds7

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

4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid (PubChem CID 62679528) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid
PubChem CID62679528
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid
SMILESCCC(C)(C)C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H25NO3/c1-6-13(4,5)12(17)14(10(2)3)9-7-8-11(15)16/h10H,6-9H2,1-5H3,(H,15,16)
InChIKeyMVVCWLULYJIBBD-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloropropyl)-2,2-dimethyl-N-propan-2-ylbutanamide
CID 63390552
4-[(3-amino-2,2,3-trimethylbutanoyl)-propan-2-ylamino]butanoic acid
CID 65269921
4-[(2-methoxy-2-methylpropanoyl)-propan-2-ylamino]butanoic acid
CID 103018314
4-[(2-amino-2-cyclopropylpropanoyl)-propan-2-ylamino]butanoic acid
CID 61161104
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-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[(2-amino-3,3-dimethylbutanoyl)-propan-2-ylamino]butanoic acid
CID 76894241
4-[3-ethoxypropanoyl(propan-2-yl)amino]butanoic acid
CID 55091738
4-[3-aminobutanoyl(propan-2-yl)amino]butanoic acid
CID 61160723
4-[[ethyl(2-methylpropyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61197198
4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid
CID 61181352

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid (CID 62679528) is 4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid is CCC(C)(C)C(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid?
The InChIKey is MVVCWLULYJIBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-13(4,5)12(17)14(10(2)3)9-7-8-11(15)16/h10H,6-9H2,1-5H3,(H,15,16).
What are the key properties of 4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid?
4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 62679528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).