(2S)-2-amino-3-(3-iodophenyl)propanoic acid

C9H10INO2 — CID 16747611

IUPAC(2S)-2-amino-3-(3-iodophenyl)propanoic acid
SMILESN[C@@H](Cc1cccc(I)c1)C(=O)O
InChIInChI=1S/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyBABTYIKKTLTNRX-QMMMGPOBSA-N
MW291.09 g/mol
LogP1.25
Rot. Bonds3

About (2S)-2-amino-3-(3-iodophenyl)propanoic acid

(2S)-2-amino-3-(3-iodophenyl)propanoic acid (PubChem CID 16747611) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-iodophenyl)propanoic acid
PubChem CID16747611
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Name(2S)-2-amino-3-(3-iodophenyl)propanoic acid
SMILESN[C@@H](Cc1cccc(I)c1)C(=O)O
InChIInChI=1S/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyBABTYIKKTLTNRX-QMMMGPOBSA-N
XLogP1.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-iodophenyl)propanoic acid (CID 16747611) is (2S)-2-amino-3-(3-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-iodophenyl)propanoic acid is N[C@@H](Cc1cccc(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-iodophenyl)propanoic acid?
The InChIKey is BABTYIKKTLTNRX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-iodophenyl)propanoic acid?
(2S)-2-amino-3-(3-iodophenyl)propanoic acid has a molecular weight of 291.09 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-iodophenyl)propanoic acid is sourced from PubChem (CID 16747611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).