methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate

C17H31NO6 — CID 101154678

IUPACmethyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-10-11(2)12(13(19)22-9)18(14(20)23-16(3,4)5)15(21)24-17(6,7)8/h11-12H,10H2,1-9H3/t11-,12-/m0/s1
InChIKeyZVAPVZPIISGLQM-RYUDHWBXSA-N
MW345.44 g/mol
LogP3.75
Rot. Bonds4

About methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate (PubChem CID 101154678) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
PubChem CID101154678
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Namemethyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-10-11(2)12(13(19)22-9)18(14(20)23-16(3,4)5)15(21)24-17(6,7)8/h11-12H,10H2,1-9H3/t11-,12-/m0/s1
InChIKeyZVAPVZPIISGLQM-RYUDHWBXSA-N
XLogP3.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate (CID 101154678) is methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate?
The InChIKey is ZVAPVZPIISGLQM-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H31NO6/c1-10-11(2)12(13(19)22-9)18(14(20)23-16(3,4)5)15(21)24-17(6,7)8/h11-12H,10H2,1-9H3/t11-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate has a molecular weight of 345.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 101154678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).