N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide

C17H21N3O3 — CID 97259024

IUPACN-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide
SMILESCOCC[C@H](NC(=O)c1ccc(-c2ccccc2)n1C)C(N)=O
InChIInChI=1S/C17H21N3O3/c1-20-14(12-6-4-3-5-7-12)8-9-15(20)17(22)19-13(16(18)21)10-11-23-2/h3-9,13H,10-11H2,1-2H3,(H2,18,21)(H,19,22)/t13-/m0/s1
InChIKeyXPUVDLWJJOEVAD-ZDUSSCGKSA-N
MW315.37 g/mol
LogP1.31
Rot. Bonds7

About N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide

N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide (PubChem CID 97259024) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide
PubChem CID97259024
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide
SMILESCOCC[C@H](NC(=O)c1ccc(-c2ccccc2)n1C)C(N)=O
InChIInChI=1S/C17H21N3O3/c1-20-14(12-6-4-3-5-7-12)8-9-15(20)17(22)19-13(16(18)21)10-11-23-2/h3-9,13H,10-11H2,1-2H3,(H2,18,21)(H,19,22)/t13-/m0/s1
InChIKeyXPUVDLWJJOEVAD-ZDUSSCGKSA-N
XLogP1.31
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
CID 81076617
N-[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]benzamide
CID 121216577
2-[(2-iodobenzoyl)amino]-4-methoxybutanoic acid
CID 55076619
4-methoxy-2-phenoxybutanamide
CID 154446744
2-[(3-amino-3-phenylpropanoyl)amino]-4-methoxybutanoic acid
CID 62478473
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
N-[2-(methanesulfonamido)-2-methylpropyl]-1-methyl-5-phenylpyrrole-2-carboxamide
CID 71999437
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438
(4S)-5-amino-5-oxo-4-[(5-phenylthiophene-2-carbonyl)amino]pentanoic acid
CID 143394412
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
4-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 62480713

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide (CID 97259024) is N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide is COCC[C@H](NC(=O)c1ccc(-c2ccccc2)n1C)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide?
The InChIKey is XPUVDLWJJOEVAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-20-14(12-6-4-3-5-7-12)8-9-15(20)17(22)19-13(16(18)21)10-11-23-2/h3-9,13H,10-11H2,1-2H3,(H2,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide?
N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]-1-methyl-5-phenylpyrrole-2-carboxamide is sourced from PubChem (CID 97259024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).