(2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid

C12H21NO4 — CID 120614297

IUPAC(2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CC1OCC)C(=O)O
InChIInChI=1S/C12H21NO4/c1-3-5-6-9(12(15)16)13-11(14)8-7-10(8)17-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-,10?/m0/s1
InChIKeyBWDOQFTVASIJST-KYHHOPLUSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds8

About (2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid

(2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid (PubChem CID 120614297) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid
PubChem CID120614297
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CC1OCC)C(=O)O
InChIInChI=1S/C12H21NO4/c1-3-5-6-9(12(15)16)13-11(14)8-7-10(8)17-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-,10?/m0/s1
InChIKeyBWDOQFTVASIJST-KYHHOPLUSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminohexan-2-yl)-2-ethoxycyclopropane-1-carboxamide;hydrochloride
CID 119668699
3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 143048092
(2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid
CID 107144642
2-[(2-methyloxolane-3-carbonyl)amino]hexanoic acid
CID 79750914
(2S)-2-(cyclopent-3-ene-1-carbonylamino)hexanoic acid
CID 107144689
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
CID 104544073
2-(piperidine-4-carbonylamino)hexanoic acid
CID 61160247
(2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid
CID 107146846
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]hexanoic acid
CID 107146118
(2S)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]hexanoic acid
CID 107144065
2-[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 43469719
2-(oxolane-3-carbonylamino)hexanoic acid
CID 61271265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid (CID 120614297) is (2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)C1CC1OCC)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid?
The InChIKey is BWDOQFTVASIJST-KYHHOPLUSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-5-6-9(12(15)16)13-11(14)8-7-10(8)17-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-,10?/m0/s1.
What are the key properties of (2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid?
(2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid is sourced from PubChem (CID 120614297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).