(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid

C15H19NO5 — CID 753761

IUPAC(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H](C)CC(=O)O)cc1
InChIInChI=1S/C15H19NO5/c1-3-21-15(20)11-4-6-12(7-5-11)16-13(17)8-10(2)9-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyYCGPTSXVRZVZOB-JTQLQIEISA-N
MW293.32 g/mol
LogP2.30
Rot. Bonds7

About (3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid

(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 753761) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
PubChem CID753761
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H](C)CC(=O)O)cc1
InChIInChI=1S/C15H19NO5/c1-3-21-15(20)11-4-6-12(7-5-11)16-13(17)8-10(2)9-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyYCGPTSXVRZVZOB-JTQLQIEISA-N
XLogP2.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid
CID 62965373
4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid
CID 18381040
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid (CID 753761) is (3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid is CCOC(=O)c1ccc(NC(=O)C[C@H](C)CC(=O)O)cc1.
What is the InChIKey of (3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is YCGPTSXVRZVZOB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-21-15(20)11-4-6-12(7-5-11)16-13(17)8-10(2)9-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 753761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).