2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate

C15H20N3O4- — CID 169191617

IUPAC2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate
SMILES[H]/N=C(\[O-])CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C15H21N3O4/c1-10(2)13(14(20)17-8-12(16)19)18-15(21)22-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H2,16,19)(H,17,20)(H,18,21)/p-1
InChIKeyVDCZEFZKFQWHLK-UHFFFAOYSA-M
MW306.34 g/mol
LogP0.39
Rot. Bonds7

About 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate

2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate (PubChem CID 169191617) has the molecular formula C15H20N3O4- and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate.

Molecular Properties

Compound Name2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate
PubChem CID169191617
Molecular FormulaC15H20N3O4-
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC Name2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate
SMILES[H]/N=C(\[O-])CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C15H21N3O4/c1-10(2)13(14(20)17-8-12(16)19)18-15(21)22-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H2,16,19)(H,17,20)(H,18,21)/p-1
InChIKeyVDCZEFZKFQWHLK-UHFFFAOYSA-M
XLogP0.39
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
CID 169191947
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate?
The IUPAC name of 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate (CID 169191617) is 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate.
What is the SMILES notation for 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate?
The canonical SMILES for 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate is [H]/N=C(\[O-])CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate?
The InChIKey is VDCZEFZKFQWHLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N3O4/c1-10(2)13(14(20)17-8-12(16)19)18-15(21)22-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H2,16,19)(H,17,20)(H,18,21)/p-1.
What are the key properties of 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate?
2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate has a molecular weight of 306.34 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate is sourced from PubChem (CID 169191617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).