2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate

C16H29N3O6 — CID 87471347

IUPAC2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate
SMILESCC(C)COC(=O)C(O)CC(=O)[C@H](C)N(C)C(=O)N(C)C(=O)N(C)C
InChIInChI=1S/C16H29N3O6/c1-10(2)9-25-14(22)13(21)8-12(20)11(3)18(6)16(24)19(7)15(23)17(4)5/h10-11,13,21H,8-9H2,1-7H3/t11-,13?/m0/s1
InChIKeyYEHJMQNOBKHVOY-AMGKYWFPSA-N
MW359.42 g/mol
LogP0.56
Rot. Bonds7

About 2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate

2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate (PubChem CID 87471347) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate.

Molecular Properties

Compound Name2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate
PubChem CID87471347
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Name2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate
SMILESCC(C)COC(=O)C(O)CC(=O)[C@H](C)N(C)C(=O)N(C)C(=O)N(C)C
InChIInChI=1S/C16H29N3O6/c1-10(2)9-25-14(22)13(21)8-12(20)11(3)18(6)16(24)19(7)15(23)17(4)5/h10-11,13,21H,8-9H2,1-7H3/t11-,13?/m0/s1
InChIKeyYEHJMQNOBKHVOY-AMGKYWFPSA-N
XLogP0.56
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 2,3-dihydroxypropanoate
CID 87068517
2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate
CID 21149509
2-methylpropyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725907
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
2-methylpropyl 2-[2-[2-methoxyethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91723528
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
2-(2-methylpropoxy)ethyl 4-amino-2-hydroxybutanoate
CID 107837699
CID 136863386
CID 136863386
2-methylpropyl acetate;hydrate
CID 86585368
2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate
CID 122574253

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate?
The IUPAC name of 2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate (CID 87471347) is 2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate.
What is the SMILES notation for 2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate?
The canonical SMILES for 2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate is CC(C)COC(=O)C(O)CC(=O)[C@H](C)N(C)C(=O)N(C)C(=O)N(C)C.
What is the InChIKey of 2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate?
The InChIKey is YEHJMQNOBKHVOY-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-10(2)9-25-14(22)13(21)8-12(20)11(3)18(6)16(24)19(7)15(23)17(4)5/h10-11,13,21H,8-9H2,1-7H3/t11-,13?/m0/s1.
What are the key properties of 2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate?
2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate has a molecular weight of 359.42 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate is sourced from PubChem (CID 87471347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).