4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C10H16N2O4 — CID 171725067

IUPAC4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILES[2H]C([2H])(CC#N)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-10(2,3)16-9(15)12-7(8(13)14)5-4-6-11/h7H,4-5H2,1-3H3,(H,12,15)(H,13,14)/i5D2
InChIKeyGFRAZDGVUSPMRH-BFWBPSQCSA-N
MW230.26 g/mol
LogP1.27
Rot. Bonds4

About 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 171725067) has the molecular formula C10H16N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID171725067
Molecular FormulaC10H16N2O4
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILES[2H]C([2H])(CC#N)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-10(2,3)16-9(15)12-7(8(13)14)5-4-6-11/h7H,4-5H2,1-3H3,(H,12,15)(H,13,14)/i5D2
InChIKeyGFRAZDGVUSPMRH-BFWBPSQCSA-N
XLogP1.27
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid
CID 172868545
(2S)-5,5,5-trideuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 71308985
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
(2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid
CID 59610342
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 171725067) is 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is [2H]C([2H])(CC#N)C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is GFRAZDGVUSPMRH-BFWBPSQCSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-10(2,3)16-9(15)12-7(8(13)14)5-4-6-11/h7H,4-5H2,1-3H3,(H,12,15)(H,13,14)/i5D2.
What are the key properties of 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 171725067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).