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

C14H19NO5 — CID 103890672

IUPACtert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1c(O)cccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-8(13(19)20-14(2,3)4)15-12(18)11-9(16)6-5-7-10(11)17/h5-8,16-17H,1-4H3,(H,15,18)/t8-/m0/s1
InChIKeyXAOLALVNGIPISL-QMMMGPOBSA-N
MW281.31 g/mol
LogP1.56
Rot. Bonds3

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

tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate (PubChem CID 103890672) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate
PubChem CID103890672
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nametert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1c(O)cccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-8(13(19)20-14(2,3)4)15-12(18)11-9(16)6-5-7-10(11)17/h5-8,16-17H,1-4H3,(H,15,18)/t8-/m0/s1
InChIKeyXAOLALVNGIPISL-QMMMGPOBSA-N
XLogP1.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(2,6-dimethylbenzoyl)amino]propanoate
CID 103822375
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
tert-butyl (2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoate
CID 103957625
tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate
CID 107725397
tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313
tert-butyl (2R)-2-[(2,3-dichlorobenzoyl)amino]propanoate
CID 81003606
tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate
CID 103873822
tert-butyl (2R)-2-[[3-(dimethylamino)benzoyl]amino]propanoate
CID 81028212
2,6-dihydroxy-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 103890339
2,6-dihydroxy-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzamide
CID 107689580
tert-butyl (2R)-2-(1H-indole-4-carbonylamino)propanoate
CID 80998151
tert-butyl (2R)-2-(furan-3-carbonylamino)propanoate
CID 81003529

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate (CID 103890672) is tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate is C[C@H](NC(=O)c1c(O)cccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate?
The InChIKey is XAOLALVNGIPISL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8(13(19)20-14(2,3)4)15-12(18)11-9(16)6-5-7-10(11)17/h5-8,16-17H,1-4H3,(H,15,18)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate?
tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate has a molecular weight of 281.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate is sourced from PubChem (CID 103890672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).