methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate

C19H15N3O5 — CID 134170556

IUPACmethyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC#N)cc1)NC(=O)c1ccc(OC#N)cc1
InChIInChI=1S/C19H15N3O5/c1-25-19(24)17(10-13-2-6-15(7-3-13)26-11-20)22-18(23)14-4-8-16(9-5-14)27-12-21/h2-9,17H,10H2,1H3,(H,22,23)
InChIKeyRIXLFGCWEFPONN-UHFFFAOYSA-N
MW365.35 g/mol
LogP1.92
Rot. Bonds7

About methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate

methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate (PubChem CID 134170556) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate
PubChem CID134170556
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Namemethyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC#N)cc1)NC(=O)c1ccc(OC#N)cc1
InChIInChI=1S/C19H15N3O5/c1-25-19(24)17(10-13-2-6-15(7-3-13)26-11-20)22-18(23)14-4-8-16(9-5-14)27-12-21/h2-9,17H,10H2,1H3,(H,22,23)
InChIKeyRIXLFGCWEFPONN-UHFFFAOYSA-N
XLogP1.92
TPSA121.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 57214197
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate?
The IUPAC name of methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate (CID 134170556) is methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate.
What is the SMILES notation for methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate?
The canonical SMILES for methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate is COC(=O)C(Cc1ccc(OC#N)cc1)NC(=O)c1ccc(OC#N)cc1.
What is the InChIKey of methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate?
The InChIKey is RIXLFGCWEFPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-25-19(24)17(10-13-2-6-15(7-3-13)26-11-20)22-18(23)14-4-8-16(9-5-14)27-12-21/h2-9,17H,10H2,1H3,(H,22,23).
What are the key properties of methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate?
methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate has a molecular weight of 365.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate is sourced from PubChem (CID 134170556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).