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

C21H30N2O4 — CID 24749994

IUPACmethyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate
SMILESCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H30N2O4/c1-15(22-14-16-10-6-4-7-11-16)18(20(24)26-2)19(23-21(25)27-3)17-12-8-5-9-13-17/h4,6-7,10-11,17,19,22H,5,8-9,12-14H2,1-3H3,(H,23,25)/b18-15-/t19-/m0/s1
InChIKeyDOZGOUOQYIAHED-VZWFDDOASA-N
MW374.48 g/mol
LogP3.53
Rot. Bonds7

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

methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate (PubChem CID 24749994) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate
PubChem CID24749994
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate
SMILESCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H30N2O4/c1-15(22-14-16-10-6-4-7-11-16)18(20(24)26-2)19(23-21(25)27-3)17-12-8-5-9-13-17/h4,6-7,10-11,17,19,22H,5,8-9,12-14H2,1-3H3,(H,23,25)/b18-15-/t19-/m0/s1
InChIKeyDOZGOUOQYIAHED-VZWFDDOASA-N
XLogP3.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.53
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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Related Compounds

methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate
CID 24749996
methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 74339030
2-(benzylcarbamoylamino)-2-cyclohexylacetic acid
CID 61182880
methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate
CID 24750118
methyl N-(1-cyclohexyl-2-oxo-2-pyrrol-1-ylethyl)carbamate
CID 141363764
benzyl (2S)-2-acetamido-2-cyclopentylacetate
CID 155326038
2-acetamido-2-cyclopentyl-N-(2-phenylethyl)acetamide
CID 51271986
methyl 2-(benzylamino)-2-cyclopropylacetate
CID 61310357
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
2-amino-N-[(1R)-1-cycloheptylethyl]-3-phenylpropanamide
CID 81389396
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate (CID 24749994) is methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate is COC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)C1CCCCC1.
What is the InChIKey of methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate?
The InChIKey is DOZGOUOQYIAHED-VZWFDDOASA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(22-14-16-10-6-4-7-11-16)18(20(24)26-2)19(23-21(25)27-3)17-12-8-5-9-13-17/h4,6-7,10-11,17,19,22H,5,8-9,12-14H2,1-3H3,(H,23,25)/b18-15-/t19-/m0/s1.
What are the key properties of methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate?
methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate has a molecular weight of 374.48 g/mol, XLogP of 3.53, 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)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate is sourced from PubChem (CID 24749994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).