[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate

C18H26N2O4 — CID 8506828

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H26N2O4/c1-12(16(22)20-17(23)19-5)24-15(21)11-8-13-6-9-14(10-7-13)18(2,3)4/h6-7,9-10,12H,8,11H2,1-5H3,(H2,19,20,22,23)/t12-/m0/s1
InChIKeyPFCSDIUCEXLFAR-LBPRGKRZSA-N
MW334.42 g/mol
LogP2.30
Rot. Bonds5

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate (PubChem CID 8506828) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate
PubChem CID8506828
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H26N2O4/c1-12(16(22)20-17(23)19-5)24-15(21)11-8-13-6-9-14(10-7-13)18(2,3)4/h6-7,9-10,12H,8,11H2,1-5H3,(H2,19,20,22,23)/t12-/m0/s1
InChIKeyPFCSDIUCEXLFAR-LBPRGKRZSA-N
XLogP2.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate
CID 8506853
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984870
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 42971001
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 7871072
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55366984
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8734274
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730811
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 7841458
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8554124
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750869
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731275
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553461

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate (CID 8506828) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate is CNC(=O)NC(=O)[C@H](C)OC(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate?
The InChIKey is PFCSDIUCEXLFAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(16(22)20-17(23)19-5)24-15(21)11-8-13-6-9-14(10-7-13)18(2,3)4/h6-7,9-10,12H,8,11H2,1-5H3,(H2,19,20,22,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate has a molecular weight of 334.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate is sourced from PubChem (CID 8506828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).