2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid

C13H22N2O3 — CID 107400107

IUPAC2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)N(CC)CC1CCC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-3-6-11(12(16)17)14-13(18)15(4-2)9-10-7-5-8-10/h3,10-11H,1,4-9H2,2H3,(H,14,18)(H,16,17)
InChIKeyMDLSNMRDASUXRN-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.85
Rot. Bonds7

About 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid

2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid (PubChem CID 107400107) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid
PubChem CID107400107
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)N(CC)CC1CCC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-3-6-11(12(16)17)14-13(18)15(4-2)9-10-7-5-8-10/h3,10-11H,1,4-9H2,2H3,(H,14,18)(H,16,17)
InChIKeyMDLSNMRDASUXRN-UHFFFAOYSA-N
XLogP1.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 107567865
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 107400162
(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63955055
(2R)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 114005659
2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63954013
2-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]butanoic acid
CID 107400099
(2R)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756889
3-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]-5-methylhexanoic acid
CID 107400095
3-[[cyclobutylmethyl(ethyl)carbamoyl]-methylamino]-2-methylpropanoic acid
CID 107400167
4-[[cyclobutylmethyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 107400206
(2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717362
2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61439565

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid?
The IUPAC name of 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid (CID 107400107) is 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid.
What is the SMILES notation for 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid?
The canonical SMILES for 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid is C=CCC(NC(=O)N(CC)CC1CCC1)C(=O)O.
What is the InChIKey of 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid?
The InChIKey is MDLSNMRDASUXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-6-11(12(16)17)14-13(18)15(4-2)9-10-7-5-8-10/h3,10-11H,1,4-9H2,2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid?
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid is sourced from PubChem (CID 107400107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).