(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid

C13H18INO2 — CID 122037416

IUPAC(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NCc1cccc(I)c1)C(=O)O
InChIInChI=1S/C13H18INO2/c1-9(2)6-12(13(16)17)15-8-10-4-3-5-11(14)7-10/h3-5,7,9,12,15H,6,8H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyYMCFEAOQCBGTCN-GFCCVEGCSA-N
MW347.20 g/mol
LogP2.88
Rot. Bonds6

About (2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid

(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid (PubChem CID 122037416) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is (2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid
PubChem CID122037416
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Name(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NCc1cccc(I)c1)C(=O)O
InChIInChI=1S/C13H18INO2/c1-9(2)6-12(13(16)17)15-8-10-4-3-5-11(14)7-10/h3-5,7,9,12,15H,6,8H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyYMCFEAOQCBGTCN-GFCCVEGCSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.88
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

(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
(2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid
CID 122037084
2-[(3-iodophenyl)methylamino]-N-methylpropanamide
CID 20823789
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528160
4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
CID 55146013
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid
CID 137496382
2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
CID 107038218
4-methyl-2-[(2-methyl-3-phenylpropyl)amino]pentanoic acid
CID 122044135
4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid
CID 120510087

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid (CID 122037416) is (2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NCc1cccc(I)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is YMCFEAOQCBGTCN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18INO2/c1-9(2)6-12(13(16)17)15-8-10-4-3-5-11(14)7-10/h3-5,7,9,12,15H,6,8H2,1-2H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid?
(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 347.20 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122037416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).