benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C23H36N2O9 — CID 10950990

IUPACbenzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOCOCC(COCOC)(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H36N2O9/c1-17(19(26)33-12-18-10-8-7-9-11-18)24-20(27)23(13-31-15-29-5,14-32-16-30-6)25-21(28)34-22(2,3)4/h7-11,17H,12-16H2,1-6H3,(H,24,27)(H,25,28)/t17-/m0/s1
InChIKeyAHHBKEKBROTPCR-KRWDZBQOSA-N
MW484.55 g/mol
LogP1.74
Rot. Bonds14

About benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 10950990) has the molecular formula C23H36N2O9 and a molecular weight of 484.55 g/mol. Its IUPAC name is benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID10950990
Molecular FormulaC23H36N2O9
Molecular Weight484.55 g/mol
Exact Mass484.24
IUPAC Namebenzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOCOCC(COCOC)(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H36N2O9/c1-17(19(26)33-12-18-10-8-7-9-11-18)24-20(27)23(13-31-15-29-5,14-32-16-30-6)25-21(28)34-22(2,3)4/h7-11,17H,12-16H2,1-6H3,(H,24,27)(H,25,28)/t17-/m0/s1
InChIKeyAHHBKEKBROTPCR-KRWDZBQOSA-N
XLogP1.74
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]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

benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
CID 14629036
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138
[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium
CID 58948112
benzyl (2S)-2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]propanoate
CID 69333311

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 10950990) is benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is COCOCC(COCOC)(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is AHHBKEKBROTPCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H36N2O9/c1-17(19(26)33-12-18-10-8-7-9-11-18)24-20(27)23(13-31-15-29-5,14-32-16-30-6)25-21(28)34-22(2,3)4/h7-11,17H,12-16H2,1-6H3,(H,24,27)(H,25,28)/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 484.55 g/mol, XLogP of 1.74, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[3-(methoxymethoxy)-2-(methoxymethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 10950990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).