methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate

C17H28N2O10 — CID 135385518

IUPACmethyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate
SMILESCOC(=O)C1=C[C@@](O)(NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O1
InChIInChI=1S/C17H28N2O10/c1-8(21)18-13-12(11(23)9(22)7-20)28-10(14(24)27-5)6-17(13,26)19-15(25)29-16(2,3)4/h6,9,11-13,20,22-23,26H,7H2,1-5H3,(H,18,21)(H,19,25)/t9?,11?,12-,13-,17-/m0/s1
InChIKeyYEVPQQKFQXNDPE-KYUGCLBKSA-N
MW420.42 g/mol
LogP-2.13
Rot. Bonds6

About methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate

methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate (PubChem CID 135385518) has the molecular formula C17H28N2O10 and a molecular weight of 420.42 g/mol. Its IUPAC name is methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate
PubChem CID135385518
Molecular FormulaC17H28N2O10
Molecular Weight420.42 g/mol
Exact Mass420.17
IUPAC Namemethyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate
SMILESCOC(=O)C1=C[C@@](O)(NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O1
InChIInChI=1S/C17H28N2O10/c1-8(21)18-13-12(11(23)9(22)7-20)28-10(14(24)27-5)6-17(13,26)19-15(25)29-16(2,3)4/h6,9,11-13,20,22-23,26H,7H2,1-5H3,(H,18,21)(H,19,25)/t9?,11?,12-,13-,17-/m0/s1
InChIKeyYEVPQQKFQXNDPE-KYUGCLBKSA-N
XLogP-2.13
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate?
The IUPAC name of methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate (CID 135385518) is methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate?
The canonical SMILES for methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate is COC(=O)C1=C[C@@](O)(NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O1.
What is the InChIKey of methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate?
The InChIKey is YEVPQQKFQXNDPE-KYUGCLBKSA-N. The full InChI is InChI=1S/C17H28N2O10/c1-8(21)18-13-12(11(23)9(22)7-20)28-10(14(24)27-5)6-17(13,26)19-15(25)29-16(2,3)4/h6,9,11-13,20,22-23,26H,7H2,1-5H3,(H,18,21)(H,19,25)/t9?,11?,12-,13-,17-/m0/s1.
What are the key properties of methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate?
methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate has a molecular weight of 420.42 g/mol, XLogP of -2.13, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-3-acetamido-4-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 135385518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).