methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate

C16H29NO6S — CID 101154682

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6S/c1-15(2,3)22-13(19)17(14(20)23-16(4,5)6)11(9-10-24-8)12(18)21-7/h11H,9-10H2,1-8H3/t11-/m0/s1
InChIKeyZQCQBEJMOCZFDT-NSHDSACASA-N
MW363.48 g/mol
LogP3.45
Rot. Bonds5

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 101154682) has the molecular formula C16H29NO6S and a molecular weight of 363.48 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID101154682
Molecular FormulaC16H29NO6S
Molecular Weight363.48 g/mol
Exact Mass363.17
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6S/c1-15(2,3)22-13(19)17(14(20)23-16(4,5)6)11(9-10-24-8)12(18)21-7/h11H,9-10H2,1-8H3/t11-/m0/s1
InChIKeyZQCQBEJMOCZFDT-NSHDSACASA-N
XLogP3.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate (CID 101154682) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is ZQCQBEJMOCZFDT-NSHDSACASA-N. The full InChI is InChI=1S/C16H29NO6S/c1-15(2,3)22-13(19)17(14(20)23-16(4,5)6)11(9-10-24-8)12(18)21-7/h11H,9-10H2,1-8H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 363.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 101154682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).