methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate

C19H26N2O5S — CID 15364844

IUPACmethyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCNC(=O)/C=C/SC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H26N2O5S/c1-3-4-11-20-17(22)10-12-27-14-16(18(23)25-2)21-19(24)26-13-15-8-6-5-7-9-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,20,22)(H,21,24)/b12-10+/t16-/m0/s1
InChIKeyJKFCIWACUHKIFW-TYZQSYOASA-N
MW394.49 g/mol
LogP2.62
Rot. Bonds11

About methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate

methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 15364844) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID15364844
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Namemethyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCNC(=O)/C=C/SC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H26N2O5S/c1-3-4-11-20-17(22)10-12-27-14-16(18(23)25-2)21-19(24)26-13-15-8-6-5-7-9-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,20,22)(H,21,24)/b12-10+/t16-/m0/s1
InChIKeyJKFCIWACUHKIFW-TYZQSYOASA-N
XLogP2.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate
CID 102264328
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methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
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methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate (CID 15364844) is methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate is CCCCNC(=O)/C=C/SC[C@H](NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JKFCIWACUHKIFW-TYZQSYOASA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-3-4-11-20-17(22)10-12-27-14-16(18(23)25-2)21-19(24)26-13-15-8-6-5-7-9-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,20,22)(H,21,24)/b12-10+/t16-/m0/s1.
What are the key properties of methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 394.49 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 15364844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).