(2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C17H31NO6 — CID 166729421

IUPAC(2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCCC1(CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)OCCO1
InChIInChI=1S/C17H31NO6/c1-5-17(22-11-12-23-17)10-8-6-7-9-13(14(19)20)18-15(21)24-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyBFRSZDVWINRYPE-ZDUSSCGKSA-N
MW345.44 g/mol
LogP3.07
Rot. Bonds9

About (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 166729421) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name(2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID166729421
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name(2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCCC1(CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)OCCO1
InChIInChI=1S/C17H31NO6/c1-5-17(22-11-12-23-17)10-8-6-7-9-13(14(19)20)18-15(21)24-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyBFRSZDVWINRYPE-ZDUSSCGKSA-N
XLogP3.07
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
[2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 166729376
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
[7-(2-ethyl-1,3-dioxolan-2-yl)-1-hydrazinyl-1-oxoheptan-2-yl]carbamic acid
CID 166729437
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
CID 163724094
CID 163724094
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-morpholin-4-ylpentanoic acid
CID 146596312
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637

Frequently Asked Questions

What is the IUPAC name of (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 166729421) is (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CCC1(CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)OCCO1.
What is the InChIKey of (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is BFRSZDVWINRYPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H31NO6/c1-5-17(22-11-12-23-17)10-8-6-7-9-13(14(19)20)18-15(21)24-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
(2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 166729421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).