4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid

C13H24N2O4 — CID 83029194

IUPAC4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)NC1CCOC(C)(C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(11(16)17)4-6-14-12(18)15-10-5-7-19-13(2,3)8-10/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyVVRPDXGVXQRZRM-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.35
Rot. Bonds5

About 4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid

4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 83029194) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid
PubChem CID83029194
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)NC1CCOC(C)(C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(11(16)17)4-6-14-12(18)15-10-5-7-19-13(2,3)8-10/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyVVRPDXGVXQRZRM-UHFFFAOYSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid
CID 83028431
(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005796
(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 83028517
(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid
CID 107146447
5-amino-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-5-oxopentanoic acid
CID 83034512
3-[(2,2-diethyloxan-4-yl)carbamoylamino]-2-methylpropanoic acid
CID 83028908
2-methyl-4-[(2-methyloxolan-3-yl)carbamoylamino]butanoic acid
CID 82728122
4-amino-5-[(2,2-dimethyloxan-4-yl)amino]-5-oxopentanoic acid
CID 83032758
N-(2,2-dimethyloxan-4-yl)-2-(methylamino)propanamide
CID 83033010
2-[1-[[(2,2-dimethyloxan-4-yl)carbamoylamino]methyl]cyclobutyl]acetic acid
CID 83034492
2-(aminomethyl)-N-(2,2-dimethyloxan-4-yl)-3-methylbutanamide
CID 83033230
5-(cyclopentylcarbamoylamino)-2-methylpentanoic acid
CID 104682816

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid (CID 83029194) is 4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid is CC(CCNC(=O)NC1CCOC(C)(C)C1)C(=O)O.
What is the InChIKey of 4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is VVRPDXGVXQRZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(11(16)17)4-6-14-12(18)15-10-5-7-19-13(2,3)8-10/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid?
4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyloxan-4-yl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 83029194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).