methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate

C19H21NO3S — CID 10759809

IUPACmethyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
SMILESC/C=C(\C(=O)OC)[C@@H](N[S@@](=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-4-17(19(21)23-3)18(15-8-6-5-7-9-15)20-24(22)16-12-10-14(2)11-13-16/h4-13,18,20H,1-3H3/b17-4-/t18-,24-/m0/s1
InChIKeyRAZFUYMYMRUYTQ-DNYXKUDKSA-N
MW343.45 g/mol
LogP3.47
Rot. Bonds6

About methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate

methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate (PubChem CID 10759809) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
PubChem CID10759809
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namemethyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
SMILESC/C=C(\C(=O)OC)[C@@H](N[S@@](=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-4-17(19(21)23-3)18(15-8-6-5-7-9-15)20-24(22)16-12-10-14(2)11-13-16/h4-13,18,20H,1-3H3/b17-4-/t18-,24-/m0/s1
InChIKeyRAZFUYMYMRUYTQ-DNYXKUDKSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100932410
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide
CID 101349625
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
(E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium
CID 54686866
(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
CID 11067199
4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide
CID 101214738

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate?
The IUPAC name of methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate (CID 10759809) is methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate?
The canonical SMILES for methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate is C/C=C(\C(=O)OC)[C@@H](N[S@@](=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate?
The InChIKey is RAZFUYMYMRUYTQ-DNYXKUDKSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-4-17(19(21)23-3)18(15-8-6-5-7-9-15)20-24(22)16-12-10-14(2)11-13-16/h4-13,18,20H,1-3H3/b17-4-/t18-,24-/m0/s1.
What are the key properties of methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate?
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate has a molecular weight of 343.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate is sourced from PubChem (CID 10759809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).