tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate

C14H18INO4 — CID 103873822

IUPACtert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1cc(I)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18INO4/c1-8(13(19)20-14(2,3)4)16-12(18)10-7-9(15)5-6-11(10)17/h5-8,17H,1-4H3,(H,16,18)/t8-/m1/s1
InChIKeyZHOLRQFOBDYDRD-MRVPVSSYSA-N
MW391.21 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate

tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate (PubChem CID 103873822) has the molecular formula C14H18INO4 and a molecular weight of 391.21 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate
PubChem CID103873822
Molecular FormulaC14H18INO4
Molecular Weight391.21 g/mol
Exact Mass391.03
IUPAC Nametert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1cc(I)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18INO4/c1-8(13(19)20-14(2,3)4)16-12(18)10-7-9(15)5-6-11(10)17/h5-8,17H,1-4H3,(H,16,18)/t8-/m1/s1
InChIKeyZHOLRQFOBDYDRD-MRVPVSSYSA-N
XLogP2.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate
CID 107725397
tert-butyl (2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoate
CID 103957625
tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate
CID 103890672
2-hydroxy-5-iodo-N-(4-methoxybutan-2-yl)benzamide
CID 113229831
3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid
CID 107731245
methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate
CID 103994280
tert-butyl (2R)-2-[(5-fluoro-2-methylbenzoyl)amino]propanoate
CID 81003388
2-hydroxy-5-iodo-N-(6-methylheptan-2-yl)benzamide
CID 103600384
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-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-iodobenzamide
CID 107731519

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate (CID 103873822) is tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate is C[C@@H](NC(=O)c1cc(I)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate?
The InChIKey is ZHOLRQFOBDYDRD-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H18INO4/c1-8(13(19)20-14(2,3)4)16-12(18)10-7-9(15)5-6-11(10)17/h5-8,17H,1-4H3,(H,16,18)/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate?
tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate has a molecular weight of 391.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2-hydroxy-5-iodobenzoyl)amino]propanoate is sourced from PubChem (CID 103873822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).