propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate

C23H32N2O10 — CID 139325672

IUPACpropan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)OCc1ccc(O[C@@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)cc1)C(=O)OC(C)C
InChIInChI=1S/C23H32N2O10/c1-13(2)33-22(30)17(8-5-15(27)10-24)25-23(31)32-12-14-3-6-16(7-4-14)34-20-9-18(28)21(29)19(11-26)35-20/h3-4,6-7,10,13,17-21,24,26,28-29H,5,8-9,11-12H2,1-2H3,(H,25,31)/b24-10+/t17-,18+,19+,20-,21+/m0/s1
InChIKeyYVTITXRYNXFKEL-GBOPXECYSA-N
MW496.51 g/mol
LogP0.44
Rot. Bonds12

About propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate

propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate (PubChem CID 139325672) has the molecular formula C23H32N2O10 and a molecular weight of 496.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate
PubChem CID139325672
Molecular FormulaC23H32N2O10
Molecular Weight496.51 g/mol
Exact Mass496.21
IUPAC Namepropan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)OCc1ccc(O[C@@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)cc1)C(=O)OC(C)C
InChIInChI=1S/C23H32N2O10/c1-13(2)33-22(30)17(8-5-15(27)10-24)25-23(31)32-12-14-3-6-16(7-4-14)34-20-9-18(28)21(29)19(11-26)35-20/h3-4,6-7,10,13,17-21,24,26,28-29H,5,8-9,11-12H2,1-2H3,(H,25,31)/b24-10+/t17-,18+,19+,20-,21+/m0/s1
InChIKeyYVTITXRYNXFKEL-GBOPXECYSA-N
XLogP0.44
TPSA184.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate 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 propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate (CID 139325672) is propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)OCc1ccc(O[C@@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate?
The InChIKey is YVTITXRYNXFKEL-GBOPXECYSA-N. The full InChI is InChI=1S/C23H32N2O10/c1-13(2)33-22(30)17(8-5-15(27)10-24)25-23(31)32-12-14-3-6-16(7-4-14)34-20-9-18(28)21(29)19(11-26)35-20/h3-4,6-7,10,13,17-21,24,26,28-29H,5,8-9,11-12H2,1-2H3,(H,25,31)/b24-10+/t17-,18+,19+,20-,21+/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate has a molecular weight of 496.51 g/mol, XLogP of 0.44, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 139325672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).