tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate

C14H19NO5 — CID 107725397

IUPACtert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cc(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-8(13(19)20-14(2,3)4)15-12(18)10-7-9(16)5-6-11(10)17/h5-8,16-17H,1-4H3,(H,15,18)/t8-/m0/s1
InChIKeyVUPOSRZPJOUCEF-QMMMGPOBSA-N
MW281.31 g/mol
LogP1.56
Rot. Bonds3

About tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate

tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate (PubChem CID 107725397) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate
PubChem CID107725397
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nametert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cc(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-8(13(19)20-14(2,3)4)15-12(18)10-7-9(16)5-6-11(10)17/h5-8,16-17H,1-4H3,(H,15,18)/t8-/m0/s1
InChIKeyVUPOSRZPJOUCEF-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate
CID 103873822
tert-butyl (2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoate
CID 103957625
2,5-dihydroxy-N-(3-oxobutan-2-yl)benzamide
CID 107722174
N-(1-amino-1-sulfanylidenepropan-2-yl)-2,5-dihydroxybenzamide
CID 107722051
tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate
CID 103890672
tert-butyl (2R)-2-[(5-fluoro-2-methylbenzoyl)amino]propanoate
CID 81003388
N-[1-(diethylamino)-1-oxopropan-2-yl]-2,5-dihydroxybenzamide
CID 107723639
tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
CID 81003907
tert-butyl (2R)-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]propanoate
CID 80999862
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
N-(4-amino-4-oxobutan-2-yl)-2,5-dihydroxybenzamide
CID 107723793
tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate
CID 80998906

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate (CID 107725397) is tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate is C[C@H](NC(=O)c1cc(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate?
The InChIKey is VUPOSRZPJOUCEF-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8(13(19)20-14(2,3)4)15-12(18)10-7-9(16)5-6-11(10)17/h5-8,16-17H,1-4H3,(H,15,18)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate?
tert-butyl (2S)-2-[(2,5-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-[(2,5-dihydroxybenzoyl)amino]propanoate is sourced from PubChem (CID 107725397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).