5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

C14H22N2O5 — CID 163881829

IUPAC5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CC2)CC1C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O5/c1-8(2)10(15-13(20)21-3)11(17)16-7-14(4-5-14)6-9(16)12(18)19/h8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t9?,10-/m0/s1
InChIKeyPTXLFDGLUXIMPG-AXDSSHIGSA-N
MW298.34 g/mol
LogP0.83
Rot. Bonds4

About 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 163881829) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
PubChem CID163881829
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CC2)CC1C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O5/c1-8(2)10(15-13(20)21-3)11(17)16-7-14(4-5-14)6-9(16)12(18)19/h8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t9?,10-/m0/s1
InChIKeyPTXLFDGLUXIMPG-AXDSSHIGSA-N
XLogP0.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 76757085
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67106735
methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134352209
methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate
CID 123145399
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 87271025
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167481926
methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate
CID 130396900
5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 123917731
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 66620290
1-(7-bromo-9,9-difluorofluoren-2-yl)-2-chloroethanone;[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate;chloromethane;(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158990022
2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid
CID 123339892

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The IUPAC name of 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 163881829) is 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.
What is the SMILES notation for 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The canonical SMILES for 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1C(=O)O)C(C)C.
What is the InChIKey of 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The InChIKey is PTXLFDGLUXIMPG-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-8(2)10(15-13(20)21-3)11(17)16-7-14(4-5-14)6-9(16)12(18)19/h8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t9?,10-/m0/s1.
What are the key properties of 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 163881829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).