(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate

C14H18NO3- — CID 6968937

IUPAC(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate
SMILESCCc1ccc(C(=O)N[C@H](C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-4-10-5-7-11(8-6-10)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1
InChIKeyOPPMQFXQMJPMMZ-LBPRGKRZSA-M
MW248.30 g/mol
LogP0.75
Rot. Bonds5

About (2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate

(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate (PubChem CID 6968937) has the molecular formula C14H18NO3- and a molecular weight of 248.30 g/mol. Its IUPAC name is (2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate
PubChem CID6968937
Molecular FormulaC14H18NO3-
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate
SMILESCCc1ccc(C(=O)N[C@H](C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-4-10-5-7-11(8-6-10)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1
InChIKeyOPPMQFXQMJPMMZ-LBPRGKRZSA-M
XLogP0.75
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate
CID 8829343
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
N-[1-[1-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 75130560
N-(1-amino-1-oxopropan-2-yl)-4-ethylbenzamide
CID 134045614
4-ethyl-N-(4-hydroxypentan-2-yl)benzamide
CID 113376576
N-(1-chloro-4-methylpentan-3-yl)-4-ethylbenzamide
CID 114177682
N-(1-amino-4-methylpentan-3-yl)-4-ethylbenzamide
CID 106356762
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
CID 59829940
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate (CID 6968937) is (2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate is CCc1ccc(C(=O)N[C@H](C(=O)[O-])C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is OPPMQFXQMJPMMZ-LBPRGKRZSA-M. The full InChI is InChI=1S/C14H19NO3/c1-4-10-5-7-11(8-6-10)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate?
(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 248.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 6968937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).