methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate

C14H18INO3 — CID 1224241

IUPACmethyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1I
InChIInChI=1S/C14H18INO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-6-4-5-7-11(10)15/h4-7,9,12H,8H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyVGEHSOPFWIXDQB-LBPRGKRZSA-N
MW375.21 g/mol
LogP2.61
Rot. Bonds5

About methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate

methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate (PubChem CID 1224241) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
PubChem CID1224241
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Namemethyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1I
InChIInChI=1S/C14H18INO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-6-4-5-7-11(10)15/h4-7,9,12H,8H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyVGEHSOPFWIXDQB-LBPRGKRZSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 60776174
methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
CID 103852803
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate
CID 103752237
N-(1-chloro-4-methylpentan-2-yl)-2-iodobenzamide
CID 114300843
2-iodo-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 92677839
methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate
CID 102042028
2-[(2-iodobenzoyl)amino]-4-methoxybutanoic acid
CID 55076619
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]-4-methylpentanoate
CID 51162400
N-butan-2-yl-2-iodobenzamide
CID 3344108
methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate
CID 103954859

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate (CID 1224241) is methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1I.
What is the InChIKey of methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate?
The InChIKey is VGEHSOPFWIXDQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18INO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-6-4-5-7-11(10)15/h4-7,9,12H,8H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate has a molecular weight of 375.21 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 1224241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).