methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate

C17H31NO7 — CID 163364389

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate
SMILESCOCCC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO7/c1-16(2,3)24-14(20)18(15(21)25-17(4,5)6)12(13(19)23-8)10-9-11-22-7/h12H,9-11H2,1-8H3/t12-/m0/s1
InChIKeySNSQZKCAUHXHFT-LBPRGKRZSA-N
MW361.44 g/mol
LogP3.13
Rot. Bonds6

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate (PubChem CID 163364389) has the molecular formula C17H31NO7 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate
PubChem CID163364389
Molecular FormulaC17H31NO7
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate
SMILESCOCCC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO7/c1-16(2,3)24-14(20)18(15(21)25-17(4,5)6)12(13(19)23-8)10-9-11-22-7/h12H,9-11H2,1-8H3/t12-/m0/s1
InChIKeySNSQZKCAUHXHFT-LBPRGKRZSA-N
XLogP3.13
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate (CID 163364389) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate is COCCC[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)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate?
The InChIKey is SNSQZKCAUHXHFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H31NO7/c1-16(2,3)24-14(20)18(15(21)25-17(4,5)6)12(13(19)23-8)10-9-11-22-7/h12H,9-11H2,1-8H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate has a molecular weight of 361.44 g/mol, XLogP of 3.13, 6 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]-5-methoxypentanoate is sourced from PubChem (CID 163364389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).