methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate

C17H14N4O4 — CID 98142120

IUPACmethyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1
InChIInChI=1S/C17H14N4O4/c1-25-17(24)20-12-6-4-5-11(9-12)15(22)13(10-18)16(23)21-14-7-2-3-8-19-14/h2-9,13H,1H3,(H,20,24)(H,19,21,23)/t13-/m1/s1
InChIKeyZGABQQKTGBNNPM-CYBMUJFWSA-N
MW338.32 g/mol
LogP2.22
Rot. Bonds5

About methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate

methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate (PubChem CID 98142120) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate
PubChem CID98142120
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Namemethyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1
InChIInChI=1S/C17H14N4O4/c1-25-17(24)20-12-6-4-5-11(9-12)15(22)13(10-18)16(23)21-14-7-2-3-8-19-14/h2-9,13H,1H3,(H,20,24)(H,19,21,23)/t13-/m1/s1
InChIKeyZGABQQKTGBNNPM-CYBMUJFWSA-N
XLogP2.22
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-3-(3-ethoxyphenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 98506749
(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 98506760
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
CID 129358332
2-cyano-3-(4-fluorophenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 48909055
(2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide
CID 98506852
(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
CID 98462414
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide
CID 18186667
(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 98449975
2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382
3-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
CID 55885114

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate (CID 98142120) is methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate is COC(=O)Nc1cccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1.
What is the InChIKey of methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate?
The InChIKey is ZGABQQKTGBNNPM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-25-17(24)20-12-6-4-5-11(9-12)15(22)13(10-18)16(23)21-14-7-2-3-8-19-14/h2-9,13H,1H3,(H,20,24)(H,19,21,23)/t13-/m1/s1.
What are the key properties of methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate?
methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate has a molecular weight of 338.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate is sourced from PubChem (CID 98142120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).