methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate

C23H28N2O5 — CID 24749996

IUPACmethyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate
SMILESCOC(=O)N[C@@H](COCc1ccccc1)/C(C(=O)OC)=C(\C)NCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-17(24-14-18-10-6-4-7-11-18)21(22(26)28-2)20(25-23(27)29-3)16-30-15-19-12-8-5-9-13-19/h4-13,20,24H,14-16H2,1-3H3,(H,25,27)/b21-17-/t20-/m0/s1
InChIKeyMVANLGIDPNXDQN-HOJYTFPLSA-N
MW412.49 g/mol
LogP3.16
Rot. Bonds10

About methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate

methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate (PubChem CID 24749996) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate
PubChem CID24749996
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate
SMILESCOC(=O)N[C@@H](COCc1ccccc1)/C(C(=O)OC)=C(\C)NCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-17(24-14-18-10-6-4-7-11-18)21(22(26)28-2)20(25-23(27)29-3)16-30-15-19-12-8-5-9-13-19/h4-13,20,24H,14-16H2,1-3H3,(H,25,27)/b21-17-/t20-/m0/s1
InChIKeyMVANLGIDPNXDQN-HOJYTFPLSA-N
XLogP3.16
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate with MolForge

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Related Compounds

methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 74339030
methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate
CID 24749994
methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate
CID 24750118
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
1-phenylmethoxybutan-2-yl N-benzylcarbamate
CID 101250617
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
methyl 2-[[(2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetate
CID 15344425
benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 101344202
[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 51340844
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate (CID 24749996) is methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate is COC(=O)N[C@@H](COCc1ccccc1)/C(C(=O)OC)=C(\C)NCc1ccccc1.
What is the InChIKey of methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate?
The InChIKey is MVANLGIDPNXDQN-HOJYTFPLSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-17(24-14-18-10-6-4-7-11-18)21(22(26)28-2)20(25-23(27)29-3)16-30-15-19-12-8-5-9-13-19/h4-13,20,24H,14-16H2,1-3H3,(H,25,27)/b21-17-/t20-/m0/s1.
What are the key properties of methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate?
methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate has a molecular weight of 412.49 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate is sourced from PubChem (CID 24749996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).