3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid

C13H24N2O4 — CID 116537453

IUPAC3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid
SMILESCC(C)NC(=O)CCNC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-8(2)15-9(16)6-7-14-11(17)10(12(18)19)13(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeySKXAVHRRZBWABS-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.76
Rot. Bonds6

About 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid

3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid (PubChem CID 116537453) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid
PubChem CID116537453
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid
SMILESCC(C)NC(=O)CCNC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-8(2)15-9(16)6-7-14-11(17)10(12(18)19)13(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeySKXAVHRRZBWABS-UHFFFAOYSA-N
XLogP0.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid with MolForge

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Related Compounds

2-[[3-(2-methoxyethylamino)-3-oxopropyl]carbamoyl]-3,3-dimethylbutanoic acid
CID 116537456
(2S)-2-amino-3-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]butanamide
CID 103794522
2-amino-3-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]butanamide
CID 115733718
5-oxo-2-propan-2-yl-5-(propan-2-ylamino)pentanoic acid
CID 112515283
3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid
CID 116537516
(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid
CID 103995647
3-(2,2-dimethylpropylamino)-N-propan-2-ylpropanamide
CID 62625182
(2S)-2-amino-4-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]pentanamide;hydrochloride
CID 119703887
2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536707
2,2,3-trimethyl-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoic acid
CID 65265112
(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid
CID 61144264
2-cyclopropyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]propanoic acid
CID 103995660

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid (CID 116537453) is 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid is CC(C)NC(=O)CCNC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid?
The InChIKey is SKXAVHRRZBWABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(2)15-9(16)6-7-14-11(17)10(12(18)19)13(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid?
3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid is sourced from PubChem (CID 116537453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).