[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate

C18H23N3O4 — CID 7949905

IUPAC[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cc1
InChIInChI=1S/C18H23N3O4/c1-11(2)18(5,10-19)21-16(23)12(3)25-17(24)14-6-8-15(9-7-14)20-13(4)22/h6-9,11-12H,1-5H3,(H,20,22)(H,21,23)/t12-,18+/m0/s1
InChIKeyUWTWFKNRYKHZBM-KPZWWZAWSA-N
MW345.40 g/mol
LogP2.24
Rot. Bonds6

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

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate (PubChem CID 7949905) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
PubChem CID7949905
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cc1
InChIInChI=1S/C18H23N3O4/c1-11(2)18(5,10-19)21-16(23)12(3)25-17(24)14-6-8-15(9-7-14)20-13(4)22/h6-9,11-12H,1-5H3,(H,20,22)(H,21,23)/t12-,18+/m0/s1
InChIKeyUWTWFKNRYKHZBM-KPZWWZAWSA-N
XLogP2.24
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534406
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18128343
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905
[(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-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 16520835
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383791
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(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
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 51937217
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634694

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate?
The IUPAC name of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate (CID 7949905) is [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate.
What is the SMILES notation for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate?
The canonical SMILES for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cc1.
What is the InChIKey of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate?
The InChIKey is UWTWFKNRYKHZBM-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(2)18(5,10-19)21-16(23)12(3)25-17(24)14-6-8-15(9-7-14)20-13(4)22/h6-9,11-12H,1-5H3,(H,20,22)(H,21,23)/t12-,18+/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate?
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate has a molecular weight of 345.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate is sourced from PubChem (CID 7949905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).