prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate

C33H38N4O11S — CID 102492987

IUPACprop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@H](CN(Cc1ccc(OC)cc1)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H38N4O11S/c1-5-18-47-32(39)29(34-33(40)48-22-25-8-12-26(13-9-25)37(41)42)20-36(19-24-10-14-27(45-3)15-11-24)21-30(31(38)46-4)35-49(43,44)28-16-6-23(2)7-17-28/h5-17,29-30,35H,1,18-22H2,2-4H3,(H,34,40)/t29-,30+/m0/s1
InChIKeyDKWYKEDJMBOHJQ-XZWHSSHBSA-N
MW698.75 g/mol
LogP3.26
Rot. Bonds18

About prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate

prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate (PubChem CID 102492987) has the molecular formula C33H38N4O11S and a molecular weight of 698.75 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
PubChem CID102492987
Molecular FormulaC33H38N4O11S
Molecular Weight698.75 g/mol
Exact Mass698.23
IUPAC Nameprop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@H](CN(Cc1ccc(OC)cc1)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H38N4O11S/c1-5-18-47-32(39)29(34-33(40)48-22-25-8-12-26(13-9-25)37(41)42)20-36(19-24-10-14-27(45-3)15-11-24)21-30(31(38)46-4)35-49(43,44)28-16-6-23(2)7-17-28/h5-17,29-30,35H,1,18-22H2,2-4H3,(H,34,40)/t29-,30+/m0/s1
InChIKeyDKWYKEDJMBOHJQ-XZWHSSHBSA-N
XLogP3.26
TPSA192.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.75
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(4-methoxyphenyl)sulfonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645675
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate
CID 174250819
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
CID 143782433
(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 101267303
methyl (2R)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate;methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate
CID 158126674
(4-nitrophenyl)methyl prop-2-enyl carbonate
CID 66609999

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
The IUPAC name of prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate (CID 102492987) is prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate is C=CCOC(=O)[C@H](CN(Cc1ccc(OC)cc1)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC)NC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
The InChIKey is DKWYKEDJMBOHJQ-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H38N4O11S/c1-5-18-47-32(39)29(34-33(40)48-22-25-8-12-26(13-9-25)37(41)42)20-36(19-24-10-14-27(45-3)15-11-24)21-30(31(38)46-4)35-49(43,44)28-16-6-23(2)7-17-28/h5-17,29-30,35H,1,18-22H2,2-4H3,(H,34,40)/t29-,30+/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate has a molecular weight of 698.75 g/mol, XLogP of 3.26, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate is sourced from PubChem (CID 102492987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).