5-(prop-2-ynylcarbamoylamino)hexanoic acid

C10H16N2O3 — CID 82846572

IUPAC5-(prop-2-ynylcarbamoylamino)hexanoic acid
SMILESC#CCNC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-7-11-10(15)12-8(2)5-4-6-9(13)14/h1,8H,4-7H2,2H3,(H,13,14)(H2,11,12,15)
InChIKeyZNJNGXRSJXBWTI-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.56
Rot. Bonds6

About 5-(prop-2-ynylcarbamoylamino)hexanoic acid

5-(prop-2-ynylcarbamoylamino)hexanoic acid (PubChem CID 82846572) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-(prop-2-ynylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name5-(prop-2-ynylcarbamoylamino)hexanoic acid
PubChem CID82846572
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name5-(prop-2-ynylcarbamoylamino)hexanoic acid
SMILESC#CCNC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-7-11-10(15)12-8(2)5-4-6-9(13)14/h1,8H,4-7H2,2H3,(H,13,14)(H2,11,12,15)
InChIKeyZNJNGXRSJXBWTI-UHFFFAOYSA-N
XLogP0.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430987
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
5-(2,2,3,3-tetrafluoropropylcarbamoylamino)hexanoic acid
CID 106294846
1-propan-2-yl-3-prop-2-ynylurea
CID 14344955
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
CID 82846283
5-(tert-butylcarbamoylamino)hexanoic acid
CID 82854644
5-(cyclobutylmethylcarbamoylamino)hexanoic acid
CID 82846581
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
5-(3-ethylpentan-3-ylcarbamoylamino)hexanoic acid
CID 82848932
5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid
CID 82848607

Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-ynylcarbamoylamino)hexanoic acid?
The IUPAC name of 5-(prop-2-ynylcarbamoylamino)hexanoic acid (CID 82846572) is 5-(prop-2-ynylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 5-(prop-2-ynylcarbamoylamino)hexanoic acid?
The canonical SMILES for 5-(prop-2-ynylcarbamoylamino)hexanoic acid is C#CCNC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-(prop-2-ynylcarbamoylamino)hexanoic acid?
The InChIKey is ZNJNGXRSJXBWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-7-11-10(15)12-8(2)5-4-6-9(13)14/h1,8H,4-7H2,2H3,(H,13,14)(H2,11,12,15).
What are the key properties of 5-(prop-2-ynylcarbamoylamino)hexanoic acid?
5-(prop-2-ynylcarbamoylamino)hexanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-ynylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 82846572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).