3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate

C10H17NO4S — CID 174784768

IUPAC3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)[C@@H](N)CS
InChIInChI=1S/C10H17NO4S/c1-7(2)9(12)14-4-3-5-15-10(13)8(11)6-16/h8,16H,1,3-6,11H2,2H3/t8-/m0/s1
InChIKeyHAUJBTCXCAQNRM-QMMMGPOBSA-N
MW247.32 g/mol
LogP0.30
Rot. Bonds7

About 3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate

3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate (PubChem CID 174784768) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate
PubChem CID174784768
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)[C@@H](N)CS
InChIInChI=1S/C10H17NO4S/c1-7(2)9(12)14-4-3-5-15-10(13)8(11)6-16/h8,16H,1,3-6,11H2,2H3/t8-/m0/s1
InChIKeyHAUJBTCXCAQNRM-QMMMGPOBSA-N
XLogP0.30
TPSA78.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-sulfanylpropyl 2-methylprop-2-enoate
CID 10034892
sulfane;3-sulfanylpropyl 2-methylprop-2-enoate
CID 175403752
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-propan-2-yloxypropyl 2-methylprop-2-enoate
CID 23399612
2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
8-[(2R)-2-chloropropanoyl]oxyoctyl 2-methylprop-2-enoate
CID 102275209

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate?
The IUPAC name of 3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate (CID 174784768) is 3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOC(=O)[C@@H](N)CS.
What is the InChIKey of 3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate?
The InChIKey is HAUJBTCXCAQNRM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-7(2)9(12)14-4-3-5-15-10(13)8(11)6-16/h8,16H,1,3-6,11H2,2H3/t8-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate?
3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate has a molecular weight of 247.32 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 174784768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).