prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H29NO6S — CID 57108990

IUPACprop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC=CCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)SCCC(=O)OC
InChIInChI=1S/C17H29NO6S/c1-8-10-23-14(20)13(18-15(21)24-16(2,3)4)17(5,6)25-11-9-12(19)22-7/h8,13H,1,9-11H2,2-7H3,(H,18,21)/t13-/m0/s1
InChIKeyQKIYFDFXDPUHEF-ZDUSSCGKSA-N
MW375.49 g/mol
LogP2.68
Rot. Bonds9

About prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 57108990) has the molecular formula C17H29NO6S and a molecular weight of 375.49 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID57108990
Molecular FormulaC17H29NO6S
Molecular Weight375.49 g/mol
Exact Mass375.17
IUPAC Nameprop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC=CCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)SCCC(=O)OC
InChIInChI=1S/C17H29NO6S/c1-8-10-23-14(20)13(18-15(21)24-16(2,3)4)17(5,6)25-11-9-12(19)22-7/h8,13H,1,9-11H2,2-7H3,(H,18,21)/t13-/m0/s1
InChIKeyQKIYFDFXDPUHEF-ZDUSSCGKSA-N
XLogP2.68
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90160706
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate
CID 90146135
(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid
CID 59084503
methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10787166
prop-2-enyl 4-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pent-3-enoate
CID 134322919
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678
prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate
CID 123593053

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 57108990) is prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C=CCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)SCCC(=O)OC.
What is the InChIKey of prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is QKIYFDFXDPUHEF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29NO6S/c1-8-10-23-14(20)13(18-15(21)24-16(2,3)4)17(5,6)25-11-9-12(19)22-7/h8,13H,1,9-11H2,2-7H3,(H,18,21)/t13-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 375.49 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 57108990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).