(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid

C13H23N3O4 — CID 64668639

IUPAC(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCN1CC(NC(=O)N[C@H](C(=O)O)C(C)(C)C)CCC1=O
InChIInChI=1S/C13H23N3O4/c1-13(2,3)10(11(18)19)15-12(20)14-8-5-6-9(17)16(4)7-8/h8,10H,5-7H2,1-4H3,(H,18,19)(H2,14,15,20)/t8?,10-/m1/s1
InChIKeyKWIQXCMFBHFABY-LHIURRSHSA-N
MW285.34 g/mol
LogP0.41
Rot. Bonds3

About (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid

(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid (PubChem CID 64668639) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
PubChem CID64668639
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCN1CC(NC(=O)N[C@H](C(=O)O)C(C)(C)C)CCC1=O
InChIInChI=1S/C13H23N3O4/c1-13(2,3)10(11(18)19)15-12(20)14-8-5-6-9(17)16(4)7-8/h8,10H,5-7H2,1-4H3,(H,18,19)(H2,14,15,20)/t8?,10-/m1/s1
InChIKeyKWIQXCMFBHFABY-LHIURRSHSA-N
XLogP0.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid with MolForge

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Related Compounds

(2R)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 103928096
(2S,3R)-3-hydroxy-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 104966339
1-tert-butyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 115693464
4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 64670249
3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid
CID 65224311
2-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 79801781
3-cyclopropyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]propanoic acid
CID 82003067
(2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 63661261
2-methyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]propanoic acid
CID 64669836
2-(cyclobutylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62416183
2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid
CID 103498588
2-hydroxy-4-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 114007571

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid (CID 64668639) is (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid is CN1CC(NC(=O)N[C@H](C(=O)O)C(C)(C)C)CCC1=O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The InChIKey is KWIQXCMFBHFABY-LHIURRSHSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-13(2,3)10(11(18)19)15-12(20)14-8-5-6-9(17)16(4)7-8/h8,10H,5-7H2,1-4H3,(H,18,19)(H2,14,15,20)/t8?,10-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 64668639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).