methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid

C20H30N2O4 — CID 145392999

IUPACmethane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid
SMILESC.C=C/C(CCC(NC(=O)OC(C)(C)C)C(=O)O)=N\c1ccccc1C
InChIInChI=1S/C19H26N2O4.CH4/c1-6-14(20-15-10-8-7-9-13(15)2)11-12-16(17(22)23)21-18(24)25-19(3,4)5;/h6-10,16H,1,11-12H2,2-5H3,(H,21,24)(H,22,23);1H4/b20-14+;
InChIKeyDPSHISFNRWWDAA-RANVTSCRSA-N
MW362.47 g/mol
LogP4.65
Rot. Bonds7

About methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid

methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid (PubChem CID 145392999) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid.

Molecular Properties

Compound Namemethane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid
PubChem CID145392999
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namemethane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid
SMILESC.C=C/C(CCC(NC(=O)OC(C)(C)C)C(=O)O)=N\c1ccccc1C
InChIInChI=1S/C19H26N2O4.CH4/c1-6-14(20-15-10-8-7-9-13(15)2)11-12-16(17(22)23)21-18(24)25-19(3,4)5;/h6-10,16H,1,11-12H2,2-5H3,(H,21,24)(H,22,23);1H4/b20-14+;
InChIKeyDPSHISFNRWWDAA-RANVTSCRSA-N
XLogP4.65
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 154034502
(3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 70083694
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2R)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487610
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(N-phenylanilino)propanoic acid
CID 68845700
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229
tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
CID 145213966

Frequently Asked Questions

What is the IUPAC name of methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid?
The IUPAC name of methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid (CID 145392999) is methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid.
What is the SMILES notation for methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid?
The canonical SMILES for methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid is C.C=C/C(CCC(NC(=O)OC(C)(C)C)C(=O)O)=N\c1ccccc1C.
What is the InChIKey of methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid?
The InChIKey is DPSHISFNRWWDAA-RANVTSCRSA-N. The full InChI is InChI=1S/C19H26N2O4.CH4/c1-6-14(20-15-10-8-7-9-13(15)2)11-12-16(17(22)23)21-18(24)25-19(3,4)5;/h6-10,16H,1,11-12H2,2-5H3,(H,21,24)(H,22,23);1H4/b20-14+;.
What are the key properties of methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid?
methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-(2-methylphenyl)imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid is sourced from PubChem (CID 145392999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).