2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

C17H29IN2O5 — CID 15168143

IUPAC2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCI
InChIInChI=1S/C17H29IN2O5/c1-10(2)5-7-19-15(21)12(9-11(3)4)20-16(22)13-14(25-13)17(23)24-8-6-18/h10-14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
InChIKeyYYZXJPDAPACBTG-IHRRRGAJSA-N
MW468.33 g/mol
LogP1.43
Rot. Bonds11

About 2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 15168143) has the molecular formula C17H29IN2O5 and a molecular weight of 468.33 g/mol. Its IUPAC name is 2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Name2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID15168143
Molecular FormulaC17H29IN2O5
Molecular Weight468.33 g/mol
Exact Mass468.11
IUPAC Name2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCI
InChIInChI=1S/C17H29IN2O5/c1-10(2)5-7-19-15(21)12(9-11(3)4)20-16(22)13-14(25-13)17(23)24-8-6-18/h10-14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
InChIKeyYYZXJPDAPACBTG-IHRRRGAJSA-N
XLogP1.43
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
(2S,3S)-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-3-(propylaminocarbamoyl)oxirane-2-carboxamide
CID 71739652
ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985850
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10525387
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 50943268
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 129223619
(4S,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 18652004
3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074704

Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of 2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 15168143) is 2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for 2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for 2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCI.
What is the InChIKey of 2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is YYZXJPDAPACBTG-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H29IN2O5/c1-10(2)5-7-19-15(21)12(9-11(3)4)20-16(22)13-14(25-13)17(23)24-8-6-18/h10-14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1.
What are the key properties of 2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 468.33 g/mol, XLogP of 1.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 15168143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).