[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate

C18H25N3O3 — CID 8534406

IUPAC[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H25N3O3/c1-12(2)18(4,11-19)20-16(22)13(3)24-17(23)14-7-9-15(10-8-14)21(5)6/h7-10,12-13H,1-6H3,(H,20,22)/t13-,18-/m0/s1
InChIKeyIHIBJZQIGYUPSB-UGSOOPFHSA-N
MW331.42 g/mol
LogP2.35
Rot. Bonds6

About [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate

[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate (PubChem CID 8534406) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
PubChem CID8534406
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H25N3O3/c1-12(2)18(4,11-19)20-16(22)13(3)24-17(23)14-7-9-15(10-8-14)21(5)6/h7-10,12-13H,1-6H3,(H,20,22)/t13-,18-/m0/s1
InChIKeyIHIBJZQIGYUPSB-UGSOOPFHSA-N
XLogP2.35
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate with MolForge

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Related Compounds

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949905
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18128343
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679992
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625957
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320779
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 30031214
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
CID 18128449
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 30031185

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
The IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate (CID 8534406) is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
The canonical SMILES for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate is CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
The InChIKey is IHIBJZQIGYUPSB-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(2)18(4,11-19)20-16(22)13(3)24-17(23)14-7-9-15(10-8-14)21(5)6/h7-10,12-13H,1-6H3,(H,20,22)/t13-,18-/m0/s1.
What are the key properties of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate has a molecular weight of 331.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 8534406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).