tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate

C16H22ClNO3 — CID 80703086

IUPACtert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-10(2)13(15(20)21-16(3,4)5)18-14(19)11-6-8-12(17)9-7-11/h6-10,13H,1-5H3,(H,18,19)/t13-/m0/s1
InChIKeySTTQHAYICVSEHS-ZDUSSCGKSA-N
MW311.81 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate

tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 80703086) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID80703086
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-10(2)13(15(20)21-16(3,4)5)18-14(19)11-6-8-12(17)9-7-11/h6-10,13H,1-5H3,(H,18,19)/t13-/m0/s1
InChIKeySTTQHAYICVSEHS-ZDUSSCGKSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate
CID 80707433
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021
tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate
CID 104626655
4-chloro-N-propan-2-ylbenzamide
CID 24045
tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 80702490
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 16564578
tert-butyl (2R)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 81435817
tert-butyl (2R)-2-[(5-chloropyrazine-2-carbonyl)amino]-3-methylbutanoate
CID 107258038
tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate
CID 80707602
4-chloro-N-(3-methylbutan-2-yl)benzamide
CID 4263927
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 95151348
tert-butyl (2R)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoate
CID 80997627

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate (CID 80703086) is tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is STTQHAYICVSEHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10(2)13(15(20)21-16(3,4)5)18-14(19)11-6-8-12(17)9-7-11/h6-10,13H,1-5H3,(H,18,19)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate?
tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 311.81 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 80703086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).