[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C18H23NO4 — CID 9128500

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)NC2CC2)cc1C
InChIInChI=1S/C18H23NO4/c1-11-4-5-14(10-12(11)2)16(20)8-9-17(21)23-13(3)18(22)19-15-6-7-15/h4-5,10,13,15H,6-9H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyGRKVVNBZAMSMJJ-ZDUSSCGKSA-N
MW317.39 g/mol
LogP2.48
Rot. Bonds7

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 9128500) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID9128500
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)NC2CC2)cc1C
InChIInChI=1S/C18H23NO4/c1-11-4-5-14(10-12(11)2)16(20)8-9-17(21)23-13(3)18(22)19-15-6-7-15/h4-5,10,13,15H,6-9H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyGRKVVNBZAMSMJJ-ZDUSSCGKSA-N
XLogP2.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764352
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128547
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133115
[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128552
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406458
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7042925
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46659098
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128602
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128447
N-cyclopropyl-5-(3,4-dimethylphenyl)-5-oxopentanamide
CID 94272868
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574591
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 51917569

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 9128500) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)NC2CC2)cc1C.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is GRKVVNBZAMSMJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11-4-5-14(10-12(11)2)16(20)8-9-17(21)23-13(3)18(22)19-15-6-7-15/h4-5,10,13,15H,6-9H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 317.39 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 9128500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).