(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

C18H30N2O5 — CID 167481926

IUPAC(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C18H30N2O5/c1-16(2,3)12(19-15(24)25-17(4,5)6)13(21)20-10-18(7-8-18)9-11(20)14(22)23/h11-12H,7-10H2,1-6H3,(H,19,24)(H,22,23)/t11-,12+/m0/s1
InChIKeyXKHYXTUOCCYYNV-NWDGAFQWSA-N
MW354.45 g/mol
LogP2.39
Rot. Bonds3

About (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 167481926) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
PubChem CID167481926
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C18H30N2O5/c1-16(2,3)12(19-15(24)25-17(4,5)6)13(21)20-10-18(7-8-18)9-11(20)14(22)23/h11-12H,7-10H2,1-6H3,(H,19,24)(H,22,23)/t11-,12+/m0/s1
InChIKeyXKHYXTUOCCYYNV-NWDGAFQWSA-N
XLogP2.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid with MolForge

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Related Compounds

benzyl (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
CID 171526040
(3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 59917353
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 66752621
6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 76757085
methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate
CID 163920232
(3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid
CID 135227221
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
tert-butyl N-[(2S)-1-[(6S)-6-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167430324
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The IUPAC name of (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 167481926) is (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.
What is the SMILES notation for (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The canonical SMILES for (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)O)C(C)(C)C.
What is the InChIKey of (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The InChIKey is XKHYXTUOCCYYNV-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-16(2,3)12(19-15(24)25-17(4,5)6)13(21)20-10-18(7-8-18)9-11(20)14(22)23/h11-12H,7-10H2,1-6H3,(H,19,24)(H,22,23)/t11-,12+/m0/s1.
What are the key properties of (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 167481926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).