(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate

C15H22NO3S- — CID 129306794

IUPAC(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate
SMILESC=C/C=C1/C[C@@H](NC(C)C(C)=O)CC(S(=O)[O-])/C1=C/C
InChIInChI=1S/C15H23NO3S/c1-5-7-12-8-13(16-10(3)11(4)17)9-15(20(18)19)14(12)6-2/h5-7,10,13,15-16H,1,8-9H2,2-4H3,(H,18,19)/p-1/b12-7-,14-6+/t10?,13-,15?/m1/s1
InChIKeyYVOJJTOQGXMZJB-MLLFDGGESA-M
MW296.41 g/mol
LogP2.02
Rot. Bonds5

About (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate

(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate (PubChem CID 129306794) has the molecular formula C15H22NO3S- and a molecular weight of 296.41 g/mol. Its IUPAC name is (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate.

Molecular Properties

Compound Name(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate
PubChem CID129306794
Molecular FormulaC15H22NO3S-
Molecular Weight296.41 g/mol
Exact Mass296.13
IUPAC Name(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate
SMILESC=C/C=C1/C[C@@H](NC(C)C(C)=O)CC(S(=O)[O-])/C1=C/C
InChIInChI=1S/C15H23NO3S/c1-5-7-12-8-13(16-10(3)11(4)17)9-15(20(18)19)14(12)6-2/h5-7,10,13,15-16H,1,8-9H2,2-4H3,(H,18,19)/p-1/b12-7-,14-6+/t10?,13-,15?/m1/s1
InChIKeyYVOJJTOQGXMZJB-MLLFDGGESA-M
XLogP2.02
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z,4Z)-3-ethylidene-N-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-4-prop-2-enylidenecyclopentan-1-amine
CID 144575288
(2E,3Z,6R)-5-(acetamidomethyl)-2-ethylidene-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinate
CID 146175014
1-[(1S,2Z,3Z)-3-ethylidene-2-prop-2-enylidenecyclohexyl]ethanone
CID 143932314
(2S)-2-(cyclohexylamino)propanoic acid;(2S)-2-(cyclopentylamino)propanoic acid
CID 118008390
N-cyclohexyl-2-(cyclooctylamino)propanamide
CID 43083622
(2S)-2-(cycloheptylamino)propanamide
CID 93300220
2-(cycloheptylamino)-N-cyclohexylpropanamide
CID 43236394
N-cyclopentyl-2-(cyclopropylamino)propanamide
CID 43083564
2-(cyclohexylamino)-N-cyclopentylpropanamide
CID 43083335
2-(cyclopent-3-en-1-ylamino)-N-prop-2-enylpropanamide
CID 115695289
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)propanoic acid
CID 61499724
2-[(3-cyclopropylcyclohexyl)amino]propanoic acid
CID 64624206

Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate?
The IUPAC name of (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate (CID 129306794) is (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate.
What is the SMILES notation for (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate?
The canonical SMILES for (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate is C=C/C=C1/C[C@@H](NC(C)C(C)=O)CC(S(=O)[O-])/C1=C/C.
What is the InChIKey of (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate?
The InChIKey is YVOJJTOQGXMZJB-MLLFDGGESA-M. The full InChI is InChI=1S/C15H23NO3S/c1-5-7-12-8-13(16-10(3)11(4)17)9-15(20(18)19)14(12)6-2/h5-7,10,13,15-16H,1,8-9H2,2-4H3,(H,18,19)/p-1/b12-7-,14-6+/t10?,13-,15?/m1/s1.
What are the key properties of (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate?
(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate has a molecular weight of 296.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenecyclohexane-1-sulfinate is sourced from PubChem (CID 129306794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).