methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate

C15H18INO3 — CID 11383625

IUPACmethyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](NC(=O)c1ccccc1I)C(C)C
InChIInChI=1S/C15H18INO3/c1-10(2)13(8-9-14(18)20-3)17-15(19)11-6-4-5-7-12(11)16/h4-10,13H,1-3H3,(H,17,19)/b9-8+/t13-/m1/s1
InChIKeyJCDIQVPIEUCRID-MMQHEFTJSA-N
MW387.22 g/mol
LogP2.77
Rot. Bonds5

About methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate

methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate (PubChem CID 11383625) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate
PubChem CID11383625
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Namemethyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](NC(=O)c1ccccc1I)C(C)C
InChIInChI=1S/C15H18INO3/c1-10(2)13(8-9-14(18)20-3)17-15(19)11-6-4-5-7-12(11)16/h4-10,13H,1-3H3,(H,17,19)/b9-8+/t13-/m1/s1
InChIKeyJCDIQVPIEUCRID-MMQHEFTJSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl hippurate
CID 14566
N-Isopropylbenzamide
CID 79503
N-(2-Methylpropyl)benzamide
CID 95140
l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
3-Methyl-2-(phenylformamido)pentanoic acid
CID 433619
N-Allyl-2-iodobenzamide
CID 2190306
N-Benzoyl-DL-leucine
CID 294887
N-(2-(diethylamino)ethyl)-2-iodobenzamide
CID 1816834
N-(1-methylbutyl)benzamide
CID 3118938
Benzoyl-L-leucine
CID 853887
2-Iodo-N-isopropylbenzamide
CID 615861
2-oxo-N-(1-phenylethyl)-2H-pyran-5-carboxamide
CID 660747

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate?
The IUPAC name of methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate (CID 11383625) is methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate?
The canonical SMILES for methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate is COC(=O)/C=C/[C@@H](NC(=O)c1ccccc1I)C(C)C.
What is the InChIKey of methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate?
The InChIKey is JCDIQVPIEUCRID-MMQHEFTJSA-N. The full InChI is InChI=1S/C15H18INO3/c1-10(2)13(8-9-14(18)20-3)17-15(19)11-6-4-5-7-12(11)16/h4-10,13H,1-3H3,(H,17,19)/b9-8+/t13-/m1/s1.
What are the key properties of methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate?
methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate has a molecular weight of 387.22 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[(2-iodobenzoyl)amino]-5-methylhex-2-enoate is sourced from PubChem (CID 11383625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).