methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate

C13H18N4O3S — CID 158918735

IUPACmethyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](N)CSCc1cccc(OCCN=[N+]=[N-])c1
InChIInChI=1S/C13H18N4O3S/c1-19-13(18)12(14)9-21-8-10-3-2-4-11(7-10)20-6-5-16-17-15/h2-4,7,12H,5-6,8-9,14H2,1H3/t12-/m0/s1
InChIKeyRXXYRRVYNXZZFJ-LBPRGKRZSA-N
MW310.38 g/mol
LogP2.11
Rot. Bonds9

About methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate

methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate (PubChem CID 158918735) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate
PubChem CID158918735
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Namemethyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](N)CSCc1cccc(OCCN=[N+]=[N-])c1
InChIInChI=1S/C13H18N4O3S/c1-19-13(18)12(14)9-21-8-10-3-2-4-11(7-10)20-6-5-16-17-15/h2-4,7,12H,5-6,8-9,14H2,1H3/t12-/m0/s1
InChIKeyRXXYRRVYNXZZFJ-LBPRGKRZSA-N
XLogP2.11
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[3-(2-azidoethoxy)phenyl]methanol
CID 59552460
methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate
CID 145491338
3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid
CID 145491235
methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate
CID 59552598
methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate
CID 82918472
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
methyl 3-(3-azidopropoxy)benzoate
CID 54770673
1-[2-(2-azidoethoxy)ethoxy]-3-(iodomethyl)benzene
CID 175804150
methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 138985988
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate
CID 10364901
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate (CID 158918735) is methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate is COC(=O)[C@@H](N)CSCc1cccc(OCCN=[N+]=[N-])c1.
What is the InChIKey of methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate?
The InChIKey is RXXYRRVYNXZZFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-19-13(18)12(14)9-21-8-10-3-2-4-11(7-10)20-6-5-16-17-15/h2-4,7,12H,5-6,8-9,14H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate?
methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate has a molecular weight of 310.38 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 158918735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).