ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate

C24H37NO4S — CID 135006518

IUPACethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate
SMILESCCCCCCSN(C(=O)OC(C)(C)C)C(/C=C/Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C24H37NO4S/c1-6-8-9-13-19-30-25(23(27)29-24(3,4)5)21(22(26)28-7-2)18-14-17-20-15-11-10-12-16-20/h10-12,14-16,18,21H,6-9,13,17,19H2,1-5H3/b18-14+
InChIKeyUXIWMFNKKZYRDW-NBVRZTHBSA-N
MW435.63 g/mol
LogP6.18
Rot. Bonds12

About ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate

ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate (PubChem CID 135006518) has the molecular formula C24H37NO4S and a molecular weight of 435.63 g/mol. Its IUPAC name is ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate
PubChem CID135006518
Molecular FormulaC24H37NO4S
Molecular Weight435.63 g/mol
Exact Mass435.24
IUPAC Nameethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate
SMILESCCCCCCSN(C(=O)OC(C)(C)C)C(/C=C/Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C24H37NO4S/c1-6-8-9-13-19-30-25(23(27)29-24(3,4)5)21(22(26)28-7-2)18-14-17-20-15-11-10-12-16-20/h10-12,14-16,18,21H,6-9,13,17,19H2,1-5H3/b18-14+
InChIKeyUXIWMFNKKZYRDW-NBVRZTHBSA-N
XLogP6.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate
CID 11728129
tert-butyl 2-(benzylamino)decanoate
CID 162010682
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
CID 12793947
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069
2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetic acid
CID 11109126
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
benzyl 2-decyldodecanoate
CID 129279401
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291
tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate
CID 10048856

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate?
The IUPAC name of ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate (CID 135006518) is ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate.
What is the SMILES notation for ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate?
The canonical SMILES for ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate is CCCCCCSN(C(=O)OC(C)(C)C)C(/C=C/Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate?
The InChIKey is UXIWMFNKKZYRDW-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H37NO4S/c1-6-8-9-13-19-30-25(23(27)29-24(3,4)5)21(22(26)28-7-2)18-14-17-20-15-11-10-12-16-20/h10-12,14-16,18,21H,6-9,13,17,19H2,1-5H3/b18-14+.
What are the key properties of ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate?
ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate has a molecular weight of 435.63 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate is sourced from PubChem (CID 135006518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).