ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate

C16H24N2O3 — CID 95628149

IUPACethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate
SMILESCCOC(=O)[C@@H](C)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-5-21-16(20)12(4)17-13-6-8-14(9-7-13)18-15(19)10-11(2)3/h6-9,11-12,17H,5,10H2,1-4H3,(H,18,19)/t12-/m1/s1
InChIKeyAAICRUXDCWMGPD-GFCCVEGCSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds7

About ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate

ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate (PubChem CID 95628149) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate
PubChem CID95628149
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate
SMILESCCOC(=O)[C@@H](C)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-5-21-16(20)12(4)17-13-6-8-14(9-7-13)18-15(19)10-11(2)3/h6-9,11-12,17H,5,10H2,1-4H3,(H,18,19)/t12-/m1/s1
InChIKeyAAICRUXDCWMGPD-GFCCVEGCSA-N
XLogP3.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
ethyl 2-(4-acetylanilino)propanoate
CID 62004850
N-[4-[[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]amino]phenyl]-3-methylbutanamide
CID 55545093
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374
4-amino-3-methyl-N-[4-(3-methylbutanoylamino)phenyl]butanamide
CID 81084171
3-methyl-N-[4-(pentylamino)phenyl]butanamide
CID 112985181
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
ethyl 2-[4-(ethylsulfamoyl)anilino]propanoate
CID 61499285
4-(3-methylbutanoylamino)-N-propan-2-ylbenzamide
CID 47294536
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
N-[4-[[2-(2-methoxyethylamino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54819837

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate?
The IUPAC name of ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate (CID 95628149) is ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate?
The canonical SMILES for ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate is CCOC(=O)[C@@H](C)Nc1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate?
The InChIKey is AAICRUXDCWMGPD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-21-16(20)12(4)17-13-6-8-14(9-7-13)18-15(19)10-11(2)3/h6-9,11-12,17H,5,10H2,1-4H3,(H,18,19)/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate?
ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate is sourced from PubChem (CID 95628149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).