methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate

C24H30N4O8S2 — CID 59552598

IUPACmethyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](CSCc1cccc(OCCOS(=O)(=O)c2ccc(C)cc2)c1)NC(=O)[C@H](CCO)N=[N+]=[N-]
InChIInChI=1S/C24H30N4O8S2/c1-17-6-8-20(9-7-17)38(32,33)36-13-12-35-19-5-3-4-18(14-19)15-37-16-22(24(31)34-2)26-23(30)21(10-11-29)27-28-25/h3-9,14,21-22,29H,10-13,15-16H2,1-2H3,(H,26,30)/t21-,22+/m0/s1
InChIKeyCGIAEQVCQULDHB-FCHUYYIVSA-N
MW566.66 g/mol
LogP2.73
Rot. Bonds16

About methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate

methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate (PubChem CID 59552598) has the molecular formula C24H30N4O8S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate
PubChem CID59552598
Molecular FormulaC24H30N4O8S2
Molecular Weight566.66 g/mol
Exact Mass566.15
IUPAC Namemethyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](CSCc1cccc(OCCOS(=O)(=O)c2ccc(C)cc2)c1)NC(=O)[C@H](CCO)N=[N+]=[N-]
InChIInChI=1S/C24H30N4O8S2/c1-17-6-8-20(9-7-17)38(32,33)36-13-12-35-19-5-3-4-18(14-19)15-37-16-22(24(31)34-2)26-23(30)21(10-11-29)27-28-25/h3-9,14,21-22,29H,10-13,15-16H2,1-2H3,(H,26,30)/t21-,22+/m0/s1
InChIKeyCGIAEQVCQULDHB-FCHUYYIVSA-N
XLogP2.73
TPSA176.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate
CID 158918735
ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate
CID 170705288
methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
CID 175761506
3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid
CID 145491235
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate
CID 562514
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 174592962
methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate
CID 57482746
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid
CID 175266035
methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 135387471

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate (CID 59552598) is methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate is COC(=O)[C@@H](CSCc1cccc(OCCOS(=O)(=O)c2ccc(C)cc2)c1)NC(=O)[C@H](CCO)N=[N+]=[N-].
What is the InChIKey of methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate?
The InChIKey is CGIAEQVCQULDHB-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H30N4O8S2/c1-17-6-8-20(9-7-17)38(32,33)36-13-12-35-19-5-3-4-18(14-19)15-37-16-22(24(31)34-2)26-23(30)21(10-11-29)27-28-25/h3-9,14,21-22,29H,10-13,15-16H2,1-2H3,(H,26,30)/t21-,22+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate?
methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate has a molecular weight of 566.66 g/mol, XLogP of 2.73, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 59552598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).