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

C12H21N3O4 — CID 63661261

IUPAC(2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NC1CCC(=O)NC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-12(2,3)9(10(17)18)15-11(19)14-7-4-5-8(16)13-6-7/h7,9H,4-6H2,1-3H3,(H,13,16)(H,17,18)(H2,14,15,19)/t7?,9-/m1/s1
InChIKeyFPAXSHXIJOPUDV-NHSZFOGYSA-N
MW271.32 g/mol
LogP0.06
Rot. Bonds3

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

(2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid (PubChem CID 63661261) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
PubChem CID63661261
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NC1CCC(=O)NC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-12(2,3)9(10(17)18)15-11(19)14-7-4-5-8(16)13-6-7/h7,9H,4-6H2,1-3H3,(H,13,16)(H,17,18)(H2,14,15,19)/t7?,9-/m1/s1
InChIKeyFPAXSHXIJOPUDV-NHSZFOGYSA-N
XLogP0.06
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid
CID 113353183
(2R)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 103928096
(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 64668639
2-(cyclobutylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62416183
(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61196717
2-cyclopropyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]propanoic acid
CID 63660918
3,3-dimethyl-2-[(5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 83192584
(6-oxopiperidin-3-yl)carbamic acid
CID 77299994
(2R)-2-[(3-methoxycyclobutyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114120347
(2R)-3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoylamino]butanoic acid
CID 104937666
(2S)-3,3-dimethyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid
CID 61144089
2-methyl-5-[(6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 104686679

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid (CID 63661261) is (2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid is CC(C)(C)[C@H](NC(=O)NC1CCC(=O)NC1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
The InChIKey is FPAXSHXIJOPUDV-NHSZFOGYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-12(2,3)9(10(17)18)15-11(19)14-7-4-5-8(16)13-6-7/h7,9H,4-6H2,1-3H3,(H,13,16)(H,17,18)(H2,14,15,19)/t7?,9-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 63661261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).