ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate

C15H21NO3 — CID 81363588

IUPACethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C15H21NO3/c1-4-19-15(18)9-8-14(17)16-12(3)13-7-5-6-11(2)10-13/h5-7,10,12H,4,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyDTUPKYOYPANDEU-LBPRGKRZSA-N
MW263.34 g/mol
LogP2.52
Rot. Bonds6

About ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate

ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate (PubChem CID 81363588) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate
PubChem CID81363588
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C15H21NO3/c1-4-19-15(18)9-8-14(17)16-12(3)13-7-5-6-11(2)10-13/h5-7,10,12H,4,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyDTUPKYOYPANDEU-LBPRGKRZSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[(1R)-1-(3-methylphenyl)ethyl]pentanamide
CID 81361161
3-amino-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81360634
4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 81363109
4-amino-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
CID 81360738
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81361298
2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81360481
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588
4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
CID 81360998
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
(2R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 61143217
2-hydroxyethyl N-[(1S)-1-(3-methylphenyl)ethyl]carbamate
CID 81361011
ethyl 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoate
CID 81380473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate (CID 81363588) is ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N[C@@H](C)c1cccc(C)c1.
What is the InChIKey of ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate?
The InChIKey is DTUPKYOYPANDEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-19-15(18)9-8-14(17)16-12(3)13-7-5-6-11(2)10-13/h5-7,10,12H,4,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate?
ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate has a molecular weight of 263.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 81363588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).