amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate

C22H31NO3S — CID 143797261

IUPACamino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate
SMILESCC#SC(CC(=O)ON)c1ccc(OCC2=C[C@H](CCCC)CCC2)cc1
InChIInChI=1S/C22H31NO3S/c1-3-5-7-17-8-6-9-18(14-17)16-25-20-12-10-19(11-13-20)21(27-4-2)15-22(24)26-23/h10-14,17,21H,3,5-9,15-16,23H2,1-2H3/t17-,21?/m1/s1
InChIKeyRDWXYGIWGVVAMA-OQHSHRKDSA-N
MW389.56 g/mol
LogP5.54
Rot. Bonds9

About amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate

amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate (PubChem CID 143797261) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate.

Molecular Properties

Compound Nameamino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate
PubChem CID143797261
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Nameamino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate
SMILESCC#SC(CC(=O)ON)c1ccc(OCC2=C[C@H](CCCC)CCC2)cc1
InChIInChI=1S/C22H31NO3S/c1-3-5-7-17-8-6-9-18(14-17)16-25-20-12-10-19(11-13-20)21(27-4-2)15-22(24)26-23/h10-14,17,21H,3,5-9,15-16,23H2,1-2H3/t17-,21?/m1/s1
InChIKeyRDWXYGIWGVVAMA-OQHSHRKDSA-N
XLogP5.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate with MolForge

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Related Compounds

methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate
CID 143797316
4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one
CID 143797250
3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid
CID 143797218
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
CID 70836468
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
CID 70813623
2-(cyclopentylamino)-2-(4-propoxyphenyl)acetamide
CID 62495956
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)
CID 159343919
sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)
CID 157077031
ethyl (1E)-3-octylcyclooctene-1-carboxylate
CID 134872732

Frequently Asked Questions

What is the IUPAC name of amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate?
The IUPAC name of amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate (CID 143797261) is amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate.
What is the SMILES notation for amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate?
The canonical SMILES for amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate is CC#SC(CC(=O)ON)c1ccc(OCC2=C[C@H](CCCC)CCC2)cc1.
What is the InChIKey of amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate?
The InChIKey is RDWXYGIWGVVAMA-OQHSHRKDSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-3-5-7-17-8-6-9-18(14-17)16-25-20-12-10-19(11-13-20)21(27-4-2)15-22(24)26-23/h10-14,17,21H,3,5-9,15-16,23H2,1-2H3/t17-,21?/m1/s1.
What are the key properties of amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate?
amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate has a molecular weight of 389.56 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate is sourced from PubChem (CID 143797261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).