(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid

C10H12INO2 — CID 130747299

IUPAC(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
SMILESCc1c(I)cccc1[C@@H](N)CC(=O)O
InChIInChI=1S/C10H12INO2/c1-6-7(3-2-4-8(6)11)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyFVDXCTNSTSAGOW-VIFPVBQESA-N
MW305.12 g/mol
LogP2.07
Rot. Bonds3

About (3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid

(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid (PubChem CID 130747299) has the molecular formula C10H12INO2 and a molecular weight of 305.12 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
PubChem CID130747299
Molecular FormulaC10H12INO2
Molecular Weight305.12 g/mol
Exact Mass304.99
IUPAC Name(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
SMILESCc1c(I)cccc1[C@@H](N)CC(=O)O
InChIInChI=1S/C10H12INO2/c1-6-7(3-2-4-8(6)11)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyFVDXCTNSTSAGOW-VIFPVBQESA-N
XLogP2.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(2-hydroxy-3-iodophenyl)propanoic acid
CID 130141983
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid
CID 55268840
(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
CID 55273447
(2R)-2-amino-3-(3-iodo-2-methylphenyl)propanoic acid;hydrochloride
CID 162344777
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
CID 130041935
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid (CID 130747299) is (3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid is Cc1c(I)cccc1[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid?
The InChIKey is FVDXCTNSTSAGOW-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12INO2/c1-6-7(3-2-4-8(6)11)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid?
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid has a molecular weight of 305.12 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid is sourced from PubChem (CID 130747299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).