[6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid

C17H26N2O4 — CID 90216616

IUPAC[6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid
SMILESC#CCN(CCC(C)CC(C)(C)CN(CC#C)C(=O)O)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-6-9-18(15(20)21)11-8-14(3)12-17(4,5)13-19(10-7-2)16(22)23/h1-2,14H,8-13H2,3-5H3,(H,20,21)(H,22,23)
InChIKeyCIMRFFNYCQGJPL-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.66
Rot. Bonds9

About [6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid

[6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid (PubChem CID 90216616) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is [6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid.

Molecular Properties

Compound Name[6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid
PubChem CID90216616
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name[6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid
SMILESC#CCN(CCC(C)CC(C)(C)CN(CC#C)C(=O)O)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-6-9-18(15(20)21)11-8-14(3)12-17(4,5)13-19(10-7-2)16(22)23/h1-2,14H,8-13H2,3-5H3,(H,20,21)(H,22,23)
InChIKeyCIMRFFNYCQGJPL-UHFFFAOYSA-N
XLogP2.66
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid?
The IUPAC name of [6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid (CID 90216616) is [6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid.
What is the SMILES notation for [6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid?
The canonical SMILES for [6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid is C#CCN(CCC(C)CC(C)(C)CN(CC#C)C(=O)O)C(=O)O.
What is the InChIKey of [6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid?
The InChIKey is CIMRFFNYCQGJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-6-9-18(15(20)21)11-8-14(3)12-17(4,5)13-19(10-7-2)16(22)23/h1-2,14H,8-13H2,3-5H3,(H,20,21)(H,22,23).
What are the key properties of [6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid?
[6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid has a molecular weight of 322.41 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[carboxy(prop-2-ynyl)amino]-2,2,4-trimethylhexyl]-prop-2-ynylcarbamic acid is sourced from PubChem (CID 90216616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).