tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate

C16H23NO3 — CID 103822375

IUPACtert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate
SMILESCc1cccc(C)c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-10-8-7-9-11(2)13(10)14(18)17-12(3)15(19)20-16(4,5)6/h7-9,12H,1-6H3,(H,17,18)/t12-/m0/s1
InChIKeyXYUXRWKRSSFMQH-LBPRGKRZSA-N
MW277.36 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate

tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate (PubChem CID 103822375) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate
PubChem CID103822375
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate
SMILESCc1cccc(C)c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-10-8-7-9-11(2)13(10)14(18)17-12(3)15(19)20-16(4,5)6/h7-9,12H,1-6H3,(H,17,18)/t12-/m0/s1
InChIKeyXYUXRWKRSSFMQH-LBPRGKRZSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate
CID 103890672
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
tert-butyl (2R)-2-[(2,3-dichlorobenzoyl)amino]propanoate
CID 81003606
tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313
tert-butyl (2R)-2-[(5-fluoro-2-methylbenzoyl)amino]propanoate
CID 81003388
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamic acid
CID 140986118
tert-butyl (2R)-2-[[3-(dimethylamino)benzoyl]amino]propanoate
CID 81028212
tert-butyl (2R)-2-(1H-indole-4-carbonylamino)propanoate
CID 80998151
tert-butyl (2R)-2-(furan-3-carbonylamino)propanoate
CID 81003529
tert-butyl (2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoate
CID 103957625
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S)-2-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]propanoate
CID 104940065

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate (CID 103822375) is tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate is Cc1cccc(C)c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate?
The InChIKey is XYUXRWKRSSFMQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-8-7-9-11(2)13(10)14(18)17-12(3)15(19)20-16(4,5)6/h7-9,12H,1-6H3,(H,17,18)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate?
tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate is sourced from PubChem (CID 103822375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).