methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate

C19H33NO8 — CID 11315644

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate
SMILESCOC(=O)[C@H](COC1CCCCO1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO8/c1-18(2,3)27-16(22)20(17(23)28-19(4,5)6)13(15(21)24-7)12-26-14-10-8-9-11-25-14/h13-14H,8-12H2,1-7H3/t13-,14?/m0/s1
InChIKeyQYGVEKIECFEXHG-LSLKUGRBSA-N
MW403.47 g/mol
LogP3.24
Rot. Bonds5

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate (PubChem CID 11315644) has the molecular formula C19H33NO8 and a molecular weight of 403.47 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate
PubChem CID11315644
Molecular FormulaC19H33NO8
Molecular Weight403.47 g/mol
Exact Mass403.22
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate
SMILESCOC(=O)[C@H](COC1CCCCO1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO8/c1-18(2,3)27-16(22)20(17(23)28-19(4,5)6)13(15(21)24-7)12-26-14-10-8-9-11-25-14/h13-14H,8-12H2,1-7H3/t13-,14?/m0/s1
InChIKeyQYGVEKIECFEXHG-LSLKUGRBSA-N
XLogP3.24
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
methyl (2S)-2-amino-3-(oxan-2-yloxy)propanoate;hydrochloride
CID 91978788
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
tert-butyl N-[(1E)-1-amino-1-hydroxyimino-5,5-dimethyl-6-(oxan-2-yloxy)hexan-2-yl]-N-methylcarbamate
CID 86640586
tert-butyl N-(oxan-2-yloxy)carbamate
CID 11790630
tert-butyl 1-(oxan-2-yloxymethyl)cyclopropane-1-carboxylate
CID 143065428
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pentanoate
CID 11036865
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
2-(2,3,3-trimethylbutoxy)oxane
CID 145356481
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate (CID 11315644) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate is COC(=O)[C@H](COC1CCCCO1)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]-3-(oxan-2-yloxy)propanoate?
The InChIKey is QYGVEKIECFEXHG-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H33NO8/c1-18(2,3)27-16(22)20(17(23)28-19(4,5)6)13(15(21)24-7)12-26-14-10-8-9-11-25-14/h13-14H,8-12H2,1-7H3/t13-,14?/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate has a molecular weight of 403.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate is sourced from PubChem (CID 11315644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).