2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid

C17H30N2O4 — CID 67919647

IUPAC2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid
SMILESCC1(C)CC1C(=O)NC(=CCCCCCNCCCO)C(=O)O
InChIInChI=1S/C17H30N2O4/c1-17(2)12-13(17)15(21)19-14(16(22)23)8-5-3-4-6-9-18-10-7-11-20/h8,13,18,20H,3-7,9-12H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyYQTWOKVSOKDCHK-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.65
Rot. Bonds12

About 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid

2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid (PubChem CID 67919647) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid
PubChem CID67919647
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid
SMILESCC1(C)CC1C(=O)NC(=CCCCCCNCCCO)C(=O)O
InChIInChI=1S/C17H30N2O4/c1-17(2)12-13(17)15(21)19-14(16(22)23)8-5-3-4-6-9-18-10-7-11-20/h8,13,18,20H,3-7,9-12H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyYQTWOKVSOKDCHK-UHFFFAOYSA-N
XLogP1.65
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 6439703
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid
CID 88509511
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid
CID 57285940
(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 19878114
sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride
CID 173371665
(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
CID 139025887
(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid
CID 19878168
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid
CID 54475219
(E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid
CID 19878112
(Z)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid
CID 67919547
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid
CID 54090641
(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
CID 95566212

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid?
The IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid (CID 67919647) is 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid.
What is the SMILES notation for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid?
The canonical SMILES for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid is CC1(C)CC1C(=O)NC(=CCCCCCNCCCO)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid?
The InChIKey is YQTWOKVSOKDCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-17(2)12-13(17)15(21)19-14(16(22)23)8-5-3-4-6-9-18-10-7-11-20/h8,13,18,20H,3-7,9-12H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid?
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid has a molecular weight of 326.44 g/mol, XLogP of 1.65, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid is sourced from PubChem (CID 67919647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).