methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C22H31N3O10S — CID 66573906

IUPACmethyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](NC(=S)NC2CC2)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C22H31N3O10S/c1-10(26)23-18-15(25-22(36)24-14-6-7-14)8-16(21(30)31-5)35-20(18)19(34-13(4)29)17(33-12(3)28)9-32-11(2)27/h8,14-15,17-20H,6-7,9H2,1-5H3,(H,23,26)(H2,24,25,36)/t15-,17+,18+,19+,20+/m0/s1
InChIKeySYAKIGRCQQUBKO-CJSSEVFESA-N
MW529.57 g/mol
LogP-0.63
Rot. Bonds10

About methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 66573906) has the molecular formula C22H31N3O10S and a molecular weight of 529.57 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID66573906
Molecular FormulaC22H31N3O10S
Molecular Weight529.57 g/mol
Exact Mass529.17
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](NC(=S)NC2CC2)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C22H31N3O10S/c1-10(26)23-18-15(25-22(36)24-14-6-7-14)8-16(21(30)31-5)35-20(18)19(34-13(4)29)17(33-12(3)28)9-32-11(2)27/h8,14-15,17-20H,6-7,9H2,1-5H3,(H,23,26)(H2,24,25,36)/t15-,17+,18+,19+,20+/m0/s1
InChIKeySYAKIGRCQQUBKO-CJSSEVFESA-N
XLogP-0.63
TPSA167.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 66573906) is methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](NC(=S)NC2CC2)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is SYAKIGRCQQUBKO-CJSSEVFESA-N. The full InChI is InChI=1S/C22H31N3O10S/c1-10(26)23-18-15(25-22(36)24-14-6-7-14)8-16(21(30)31-5)35-20(18)19(34-13(4)29)17(33-12(3)28)9-32-11(2)27/h8,14-15,17-20H,6-7,9H2,1-5H3,(H,23,26)(H2,24,25,36)/t15-,17+,18+,19+,20+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 529.57 g/mol, XLogP of -0.63, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 66573906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).