[(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate

C18H38N2O5S — CID 89118508

IUPAC[(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate
SMILESCCC(C)(C)N(C[C@@H](COC(=O)[C@@H](N)CC(C)C)OC(C)C)S(C)(=O)=O
InChIInChI=1S/C18H38N2O5S/c1-9-18(6,7)20(26(8,22)23)11-15(25-14(4)5)12-24-17(21)16(19)10-13(2)3/h13-16H,9-12,19H2,1-8H3/t15-,16-/m0/s1
InChIKeyZKNHRMMWTKTMDJ-HOTGVXAUSA-N
MW394.58 g/mol
LogP2.15
Rot. Bonds12

About [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate

[(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate (PubChem CID 89118508) has the molecular formula C18H38N2O5S and a molecular weight of 394.58 g/mol. Its IUPAC name is [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate
PubChem CID89118508
Molecular FormulaC18H38N2O5S
Molecular Weight394.58 g/mol
Exact Mass394.25
IUPAC Name[(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate
SMILESCCC(C)(C)N(C[C@@H](COC(=O)[C@@H](N)CC(C)C)OC(C)C)S(C)(=O)=O
InChIInChI=1S/C18H38N2O5S/c1-9-18(6,7)20(26(8,22)23)11-15(25-14(4)5)12-24-17(21)16(19)10-13(2)3/h13-16H,9-12,19H2,1-8H3/t15-,16-/m0/s1
InChIKeyZKNHRMMWTKTMDJ-HOTGVXAUSA-N
XLogP2.15
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate with MolForge

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Related Compounds

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-aminoacetate
CID 88980895
N-[(2R)-2-[(2S)-butan-2-yl]oxy-4-hydroxybutyl]-N-(2-methylbutan-2-yl)methanesulfonamide
CID 89118519
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
CID 158595512
2-aminobutan-2-yl (2S)-2-amino-4-methylpentanoate
CID 139681724
2-methylpentyl (2R)-2-amino-4-methylpentanoate
CID 103284088
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
(2-amino-2-oxoethyl) (2S)-2-amino-4-methylpentanoate
CID 159439420
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2-methoxyethoxy)propyl]methanesulfonamide
CID 88980982
[(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate
CID 118241677
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
CID 88980989
[(2S)-3-(methanesulfonamido)-2-propan-2-yloxypropyl] (2S,3S)-2-amino-3-methylpentanoate
CID 121481056
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate (CID 89118508) is [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate is CCC(C)(C)N(C[C@@H](COC(=O)[C@@H](N)CC(C)C)OC(C)C)S(C)(=O)=O.
What is the InChIKey of [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate?
The InChIKey is ZKNHRMMWTKTMDJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H38N2O5S/c1-9-18(6,7)20(26(8,22)23)11-15(25-14(4)5)12-24-17(21)16(19)10-13(2)3/h13-16H,9-12,19H2,1-8H3/t15-,16-/m0/s1.
What are the key properties of [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate?
[(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate has a molecular weight of 394.58 g/mol, XLogP of 2.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 89118508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).