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

C16H20N2O5 — CID 9128547

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)NC(N)=O)cc1C
InChIInChI=1S/C16H20N2O5/c1-9-4-5-12(8-10(9)2)13(19)6-7-14(20)23-11(3)15(21)18-16(17)22/h4-5,8,11H,6-7H2,1-3H3,(H3,17,18,21,22)/t11-/m0/s1
InChIKeyRGMQYSFEUWINJR-NSHDSACASA-N
MW320.35 g/mol
LogP1.39
Rot. Bonds6

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

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 9128547) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID9128547
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)NC(N)=O)cc1C
InChIInChI=1S/C16H20N2O5/c1-9-4-5-12(8-10(9)2)13(19)6-7-14(20)23-11(3)15(21)18-16(17)22/h4-5,8,11H,6-7H2,1-3H3,(H3,17,18,21,22)/t11-/m0/s1
InChIKeyRGMQYSFEUWINJR-NSHDSACASA-N
XLogP1.39
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128552
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128500
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406458
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892497
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46659098
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128447
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524490
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399935
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 51917569
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate
CID 95788326
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957237

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 9128547) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)NC(N)=O)cc1C.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is RGMQYSFEUWINJR-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N2O5/c1-9-4-5-12(8-10(9)2)13(19)6-7-14(20)23-11(3)15(21)18-16(17)22/h4-5,8,11H,6-7H2,1-3H3,(H3,17,18,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 320.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 9128547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).