methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate

C25H26N2O4 — CID 69397508

IUPACmethyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate
SMILESCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H26N2O4/c1-17(26-16-18-9-5-4-6-10-18)22(24(28)30-2)23(27-25(29)31-3)21-14-13-19-11-7-8-12-20(19)15-21/h4-15,23,26H,16H2,1-3H3,(H,27,29)/b22-17-/t23-/m0/s1
InChIKeyUANAVJPLSPIPLW-RJYQMNAMSA-N
MW418.49 g/mol
LogP4.47
Rot. Bonds7

About methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate

methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate (PubChem CID 69397508) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate
PubChem CID69397508
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namemethyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate
SMILESCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H26N2O4/c1-17(26-16-18-9-5-4-6-10-18)22(24(28)30-2)23(27-25(29)31-3)21-14-13-19-11-7-8-12-20(19)15-21/h4-15,23,26H,16H2,1-3H3,(H,27,29)/b22-17-/t23-/m0/s1
InChIKeyUANAVJPLSPIPLW-RJYQMNAMSA-N
XLogP4.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate (CID 69397508) is methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate is COC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate?
The InChIKey is UANAVJPLSPIPLW-RJYQMNAMSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-17(26-16-18-9-5-4-6-10-18)22(24(28)30-2)23(27-25(29)31-3)21-14-13-19-11-7-8-12-20(19)15-21/h4-15,23,26H,16H2,1-3H3,(H,27,29)/b22-17-/t23-/m0/s1.
What are the key properties of methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate?
methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate has a molecular weight of 418.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]but-2-enoate is sourced from PubChem (CID 69397508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).