methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C20H28N2O6 — CID 177399741

IUPACmethyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NC(=O)OC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C20H28N2O6/c1-12-9-8-10-14(11-12)16(22-18(24)27-7)15(17(23)26-6)13(2)21-19(25)28-20(3,4)5/h8-11,16H,1-7H3,(H,21,25)(H,22,24)/b15-13-/t16-/m0/s1
InChIKeyVRCIGMWOGLAFLX-KGAUPUERSA-N
MW392.45 g/mol
LogP3.36
Rot. Bonds5

About methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 177399741) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID177399741
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namemethyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NC(=O)OC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C20H28N2O6/c1-12-9-8-10-14(11-12)16(22-18(24)27-7)15(17(23)26-6)13(2)21-19(25)28-20(3,4)5/h8-11,16H,1-7H3,(H,21,25)(H,22,24)/b15-13-/t16-/m0/s1
InChIKeyVRCIGMWOGLAFLX-KGAUPUERSA-N
XLogP3.36
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate with MolForge

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Related Compounds

tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate
CID 140996578
methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate
CID 24750118
tert-butyl N-[3-methyl-1-[1-(3-methylphenyl)ethylamino]butan-2-yl]carbamate
CID 103711119
tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
CID 165388399
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
tert-butyl N-[2-[1-(3-methylphenyl)ethylamino]butyl]carbamate
CID 107251337
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate
CID 107253277
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 125455376
tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
CID 81361338
methyl 2-[[2-(3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]acetate
CID 18011722

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 177399741) is methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is COC(=O)N[C@H](/C(C(=O)OC)=C(\C)NC(=O)OC(C)(C)C)c1cccc(C)c1.
What is the InChIKey of methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is VRCIGMWOGLAFLX-KGAUPUERSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-12-9-8-10-14(11-12)16(22-18(24)27-7)15(17(23)26-6)13(2)21-19(25)28-20(3,4)5/h8-11,16H,1-7H3,(H,21,25)(H,22,24)/b15-13-/t16-/m0/s1.
What are the key properties of methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(S)-(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 177399741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).