(5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid

C23H37NO4S — CID 146556705

IUPAC(5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid
SMILESC=C(/C=C(\C=C/CCC)OCCC1CC1)CC(O)(C(=O)O)C(N)CSCC1CC1
InChIInChI=1S/C23H37NO4S/c1-3-4-5-6-20(28-12-11-18-7-8-18)13-17(2)14-23(27,22(25)26)21(24)16-29-15-19-9-10-19/h5-6,13,18-19,21,27H,2-4,7-12,14-16,24H2,1H3,(H,25,26)/b6-5-,20-13+
InChIKeyKMEPPKCOULNYBV-XQCGYQFLSA-N
MW423.62 g/mol
LogP4.28
Rot. Bonds16

About (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid

(5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid (PubChem CID 146556705) has the molecular formula C23H37NO4S and a molecular weight of 423.62 g/mol. Its IUPAC name is (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid.

Molecular Properties

Compound Name(5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid
PubChem CID146556705
Molecular FormulaC23H37NO4S
Molecular Weight423.62 g/mol
Exact Mass423.24
IUPAC Name(5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid
SMILESC=C(/C=C(\C=C/CCC)OCCC1CC1)CC(O)(C(=O)O)C(N)CSCC1CC1
InChIInChI=1S/C23H37NO4S/c1-3-4-5-6-20(28-12-11-18-7-8-18)13-17(2)14-23(27,22(25)26)21(24)16-29-15-19-9-10-19/h5-6,13,18-19,21,27H,2-4,7-12,14-16,24H2,1H3,(H,25,26)/b6-5-,20-13+
InChIKeyKMEPPKCOULNYBV-XQCGYQFLSA-N
XLogP4.28
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic 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

5-cyclopropylpent-2-enoic acid
CID 150153050
(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
CID 172565478
2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate
CID 145275859
2-cyclopropylethyl 2-aminobutanoate
CID 106202655
(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
CID 172565476
(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid
CID 130185014
(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
CID 107773580
ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63120109
7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate
CID 21445853
2-cyclopropylethyl (2S,3S)-2-amino-3-methylpentanoate
CID 106202505
2-cyclopropylethyl 2-amino-3-methylpentanoate
CID 106202709
ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine
CID 163241945

Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid?
The IUPAC name of (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid (CID 146556705) is (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid.
What is the SMILES notation for (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid?
The canonical SMILES for (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid is C=C(/C=C(\C=C/CCC)OCCC1CC1)CC(O)(C(=O)O)C(N)CSCC1CC1.
What is the InChIKey of (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid?
The InChIKey is KMEPPKCOULNYBV-XQCGYQFLSA-N. The full InChI is InChI=1S/C23H37NO4S/c1-3-4-5-6-20(28-12-11-18-7-8-18)13-17(2)14-23(27,22(25)26)21(24)16-29-15-19-9-10-19/h5-6,13,18-19,21,27H,2-4,7-12,14-16,24H2,1H3,(H,25,26)/b6-5-,20-13+.
What are the key properties of (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid?
(5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid has a molecular weight of 423.62 g/mol, XLogP of 4.28, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid is sourced from PubChem (CID 146556705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).