2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid

C13H22N2O3 — CID 114159413

IUPAC2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid
SMILESC#CCCCCNC(=O)NCC(CCC)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-3-5-6-7-9-14-13(18)15-10-11(8-4-2)12(16)17/h1,11H,4-10H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyXBAQIOQGSZCDEC-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.59
Rot. Bonds9

About 2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid

2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid (PubChem CID 114159413) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid
PubChem CID114159413
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid
SMILESC#CCCCCNC(=O)NCC(CCC)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-3-5-6-7-9-14-13(18)15-10-11(8-4-2)12(16)17/h1,11H,4-10H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyXBAQIOQGSZCDEC-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminoethylcarbamoylamino)methyl]pentanoic acid
CID 65223138
1-butyl-3-pent-4-ynylurea
CID 103708294
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830
2-[(2-ethoxyethylcarbamoylamino)methyl]pentanoic acid
CID 65223178
2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid
CID 65217556
2-[(methylcarbamoylamino)methyl]pentanoic acid
CID 65217625
(2R)-2-amino-N-hex-5-ynylpentanamide
CID 106213082
2-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 65222765
1-hex-5-ynyl-3-methylurea
CID 103757181
2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid
CID 106216120
2-[[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]methyl]pentanoic acid
CID 65221921
2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65222200

Frequently Asked Questions

What is the IUPAC name of 2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid (CID 114159413) is 2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid is C#CCCCCNC(=O)NCC(CCC)C(=O)O.
What is the InChIKey of 2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is XBAQIOQGSZCDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-5-6-7-9-14-13(18)15-10-11(8-4-2)12(16)17/h1,11H,4-10H2,2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid?
2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 114159413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).