[3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate

C15H29IN2O4 — CID 138701625

IUPAC[3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate
SMILESCC(C)C(I)C(CC(C)(C)C)C(=O)OCC(O)CNC(N)=O
InChIInChI=1S/C15H29IN2O4/c1-9(2)12(16)11(6-15(3,4)5)13(20)22-8-10(19)7-18-14(17)21/h9-12,19H,6-8H2,1-5H3,(H3,17,18,21)
InChIKeyUMBVMPFEPGQWFK-UHFFFAOYSA-N
MW428.31 g/mol
LogP2.07
Rot. Bonds8

About [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate

[3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate (PubChem CID 138701625) has the molecular formula C15H29IN2O4 and a molecular weight of 428.31 g/mol. Its IUPAC name is [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate.

Molecular Properties

Compound Name[3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate
PubChem CID138701625
Molecular FormulaC15H29IN2O4
Molecular Weight428.31 g/mol
Exact Mass428.12
IUPAC Name[3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate
SMILESCC(C)C(I)C(CC(C)(C)C)C(=O)OCC(O)CNC(N)=O
InChIInChI=1S/C15H29IN2O4/c1-9(2)12(16)11(6-15(3,4)5)13(20)22-8-10(19)7-18-14(17)21/h9-12,19H,6-8H2,1-5H3,(H3,17,18,21)
InChIKeyUMBVMPFEPGQWFK-UHFFFAOYSA-N
XLogP2.07
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate with MolForge

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Related Compounds

2-[(carbamoylamino)methyl]-3-methylbutanoic acid
CID 65218090
[2-hydroxy-3-(iodoamino)propyl] 2-ethyl-3-methylbutanoate
CID 146745854
2-(1-iodoethyl)-4,4-dimethylpentanamide
CID 159720292
2-amino-N-(2-hydroxy-4,4-dimethylpentyl)propanamide
CID 103797355
[(2R)-2,3-dihydroxypropyl]urea
CID 88558789
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834
4-(4,4-dimethylpentan-2-yloxy)-3-hydroxybutanamide
CID 138701587
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
(3-amino-2-methyl-3-sulfanylidenepropyl)urea
CID 62666520
2-tert-butyl-N-carbamoyl-4,4-dimethylpentanamide
CID 144616082
4-(2-aminoethyl)-N-(2-hydroxy-4,4-dimethylpentyl)-5-methylhexanamide
CID 107152864
(2R)-2-amino-N-(2-hydroxy-3-methoxypropyl)-3-methylbutanamide
CID 79012762

Frequently Asked Questions

What is the IUPAC name of [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate?
The IUPAC name of [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate (CID 138701625) is [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate.
What is the SMILES notation for [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate?
The canonical SMILES for [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate is CC(C)C(I)C(CC(C)(C)C)C(=O)OCC(O)CNC(N)=O.
What is the InChIKey of [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate?
The InChIKey is UMBVMPFEPGQWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29IN2O4/c1-9(2)12(16)11(6-15(3,4)5)13(20)22-8-10(19)7-18-14(17)21/h9-12,19H,6-8H2,1-5H3,(H3,17,18,21).
What are the key properties of [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate?
[3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate has a molecular weight of 428.31 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(carbamoylamino)-2-hydroxypropyl] 2-(2,2-dimethylpropyl)-3-iodo-4-methylpentanoate is sourced from PubChem (CID 138701625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).