5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid

C12H20N2O3 — CID 82848607

IUPAC5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid
SMILESC#CCN(CC)C(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-9-14(5-2)12(17)13-10(3)7-6-8-11(15)16/h1,10H,5-9H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyWHOLNUBGVVKMEB-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.29
Rot. Bonds7

About 5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid

5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid (PubChem CID 82848607) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid
PubChem CID82848607
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid
SMILESC#CCN(CC)C(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-9-14(5-2)12(17)13-10(3)7-6-8-11(15)16/h1,10H,5-9H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyWHOLNUBGVVKMEB-UHFFFAOYSA-N
XLogP1.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 82846735
2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79284470
5-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 82846572
1,1-diethyl-3-heptan-2-ylurea
CID 78889279
2-[1-ethoxypropan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79284020
(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid
CID 107839191
5-[[methyl(3-methylbutyl)carbamoyl]amino]hexanoic acid
CID 82848330
2-[3-ethylpentan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283560
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
5-(3-methylpentanoylamino)hexanoic acid
CID 114873856
5-[[cyclopropyl(methyl)carbamoyl]amino]hexanoic acid
CID 82844825
5-[bis(prop-2-ynyl)amino]-5-oxopentanoic acid
CID 20583727

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid?
The IUPAC name of 5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid (CID 82848607) is 5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for 5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid is C#CCN(CC)C(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid?
The InChIKey is WHOLNUBGVVKMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-9-14(5-2)12(17)13-10(3)7-6-8-11(15)16/h1,10H,5-9H2,2-3H3,(H,13,17)(H,15,16).
What are the key properties of 5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid?
5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 82848607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).