3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid

C14H23NO3 — CID 119211845

IUPAC3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)C1CC12CCCC2)C(=O)O
InChIInChI=1S/C14H23NO3/c1-3-9(2)11(13(17)18)15-12(16)10-8-14(10)6-4-5-7-14/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKLSHRRXLUGUYMN-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.18
Rot. Bonds5

About 3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid

3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid (PubChem CID 119211845) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid
PubChem CID119211845
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)C1CC12CCCC2)C(=O)O
InChIInChI=1S/C14H23NO3/c1-3-9(2)11(13(17)18)15-12(16)10-8-14(10)6-4-5-7-14/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKLSHRRXLUGUYMN-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid
CID 106703216
(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 114226158
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 61174176
3-methyl-2-[(3-methylcyclobutanecarbonyl)amino]pentanoic acid
CID 115909831
2-cyclopropyl-2-(spiro[2.4]heptane-2-carbonylamino)acetic acid
CID 119213587
3-methyl-2-[(2-methylcyclopentanecarbonyl)amino]pentanoic acid
CID 107175072
cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065140
N-(1-amino-3-methyl-1-oxopentan-2-yl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78790829
(2S,3S)-2-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methylpentanoic acid
CID 64678791
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid (CID 119211845) is 3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid is CCC(C)C(NC(=O)C1CC12CCCC2)C(=O)O.
What is the InChIKey of 3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid?
The InChIKey is KLSHRRXLUGUYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-9(2)11(13(17)18)15-12(16)10-8-14(10)6-4-5-7-14/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid?
3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid is sourced from PubChem (CID 119211845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).