methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate

C20H24N2O3 — CID 59829940

IUPACmethyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)N)cc2)cc1
InChIInChI=1S/C20H24N2O3/c1-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(23)22-18(13(2)21)20(24)25-3/h5-13,18H,4,21H2,1-3H3,(H,22,23)/t13?,18-/m0/s1
InChIKeyLXDHEGKQOGTHQS-UWBLVGDVSA-N
MW340.42 g/mol
LogP2.53
Rot. Bonds6

About methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate

methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate (PubChem CID 59829940) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
PubChem CID59829940
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)N)cc2)cc1
InChIInChI=1S/C20H24N2O3/c1-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(23)22-18(13(2)21)20(24)25-3/h5-13,18H,4,21H2,1-3H3,(H,22,23)/t13?,18-/m0/s1
InChIKeyLXDHEGKQOGTHQS-UWBLVGDVSA-N
XLogP2.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride
CID 159648970
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
CID 10586770
methyl 2-[[4-(methoxymethyl)benzoyl]amino]-3-methylbutanoate
CID 43405155
(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate
CID 6968937
N-(1-amino-1-oxopropan-2-yl)-4-ethylbenzamide
CID 134045614
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55942890
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582687
methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate
CID 71163007
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
CID 59697916
4-ethyl-N-(4-hydroxypentan-2-yl)benzamide
CID 113376576

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate (CID 59829940) is methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate is CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)N)cc2)cc1.
What is the InChIKey of methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate?
The InChIKey is LXDHEGKQOGTHQS-UWBLVGDVSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(23)22-18(13(2)21)20(24)25-3/h5-13,18H,4,21H2,1-3H3,(H,22,23)/t13?,18-/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate?
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate has a molecular weight of 340.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate is sourced from PubChem (CID 59829940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).