2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid

C9H10INO3 — CID 66516246

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid
SMILESN[C@H](CO)c1ccc(I)cc1C(=O)O
InChIInChI=1S/C9H10INO3/c10-5-1-2-6(8(11)4-12)7(3-5)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m1/s1
InChIKeyZVMHMRFNMHHOJG-MRVPVSSYSA-N
MW307.09 g/mol
LogP0.98
Rot. Bonds3

About 2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid

2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid (PubChem CID 66516246) has the molecular formula C9H10INO3 and a molecular weight of 307.09 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid
PubChem CID66516246
Molecular FormulaC9H10INO3
Molecular Weight307.09 g/mol
Exact Mass306.97
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid
SMILESN[C@H](CO)c1ccc(I)cc1C(=O)O
InChIInChI=1S/C9H10INO3/c10-5-1-2-6(8(11)4-12)7(3-5)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m1/s1
InChIKeyZVMHMRFNMHHOJG-MRVPVSSYSA-N
XLogP0.98
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid
CID 55274516
2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid
CID 66515307
(2S)-2-amino-2-(4-iodo-2-methylphenyl)ethanol
CID 66515906
(2S)-2-amino-2-(2-amino-5-iodophenyl)ethanol
CID 66515777
4-[(1S)-1-amino-2-hydroxyethyl]pyridine-3-carboxylic acid
CID 55264048
4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
CID 66517521
4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
CID 55273418
2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
CID 66516475
4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513892
3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid
CID 66514170
5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
CID 66514552
(2S)-2-amino-2-(2-fluoro-4-iodophenyl)acetic acid
CID 66513291

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid (CID 66516246) is 2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid is N[C@H](CO)c1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid?
The InChIKey is ZVMHMRFNMHHOJG-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10INO3/c10-5-1-2-6(8(11)4-12)7(3-5)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid?
2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid has a molecular weight of 307.09 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid is sourced from PubChem (CID 66516246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).