2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid

C13H24N2O3 — CID 61201094

IUPAC2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid
SMILESCCC(NC(=O)N(C)C1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-11(12(16)17)14-13(18)15(2)10-8-6-4-5-7-9-10/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKWTOXCZYXQYICX-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.21
Rot. Bonds4

About 2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid

2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid (PubChem CID 61201094) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid
PubChem CID61201094
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid
SMILESCCC(NC(=O)N(C)C1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-11(12(16)17)14-13(18)15(2)10-8-6-4-5-7-9-10/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKWTOXCZYXQYICX-UHFFFAOYSA-N
XLogP2.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[cycloheptyl(methyl)carbamoyl]amino]pentanoic acid
CID 61201099
(2R)-2-[[cyclopentyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566149
2-[[cyclopentyl(methyl)carbamoyl]amino]pentanedioic acid
CID 61194163
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909826
5-amino-2-[[cycloheptyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61201089
(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107143266
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]propanoic acid
CID 78972171
(2S)-5-amino-2-[[cyclopentyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61195271
2-[[(2-amino-2-oxoethyl)-cyclopentylcarbamoyl]amino]butanoic acid
CID 54987589
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61195446
2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]butanoic acid
CID 102865173
(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 80756492

Frequently Asked Questions

What is the IUPAC name of 2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid (CID 61201094) is 2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid is CCC(NC(=O)N(C)C1CCCCCC1)C(=O)O.
What is the InChIKey of 2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid?
The InChIKey is KWTOXCZYXQYICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-11(12(16)17)14-13(18)15(2)10-8-6-4-5-7-9-10/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid?
2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61201094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).