ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C21H30N2O11 — CID 10600971

IUPACethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCCOC(=O)C1(O)C[C@H](O)[C@@H](NC(=O)CNC(=O)OCc2ccccc2)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C21H30N2O11/c1-2-32-19(29)21(31)8-13(25)16(18(34-21)17(28)14(26)10-24)23-15(27)9-22-20(30)33-11-12-6-4-3-5-7-12/h3-7,13-14,16-18,24-26,28,31H,2,8-11H2,1H3,(H,22,30)(H,23,27)/t13-,14+,16+,17+,18+,21?/m0/s1
InChIKeyPFFHKOUZTFZFKG-FKVSMUIOSA-N
MW486.47 g/mol
LogP-2.49
Rot. Bonds10

About ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 10600971) has the molecular formula C21H30N2O11 and a molecular weight of 486.47 g/mol. Its IUPAC name is ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID10600971
Molecular FormulaC21H30N2O11
Molecular Weight486.47 g/mol
Exact Mass486.18
IUPAC Nameethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCCOC(=O)C1(O)C[C@H](O)[C@@H](NC(=O)CNC(=O)OCc2ccccc2)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C21H30N2O11/c1-2-32-19(29)21(31)8-13(25)16(18(34-21)17(28)14(26)10-24)23-15(27)9-22-20(30)33-11-12-6-4-3-5-7-12/h3-7,13-14,16-18,24-26,28,31H,2,8-11H2,1H3,(H,22,30)(H,23,27)/t13-,14+,16+,17+,18+,21?/m0/s1
InChIKeyPFFHKOUZTFZFKG-FKVSMUIOSA-N
XLogP-2.49
TPSA204.11 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.47
LogP ≤ 5-2.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680
(2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 135070479
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-phenylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 22878205
(4S,5R,6R)-5-(butanoylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174311492
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
(2S,4S,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 93044160
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
(4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140519837
2-(2-methoxyethoxy)ethyl N-[2-[[4-hydroxy-6-methyl-6-propan-2-yl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethyl]carbamate
CID 58771731
benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate
CID 13338812
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 10600971) is ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CCOC(=O)C1(O)C[C@H](O)[C@@H](NC(=O)CNC(=O)OCc2ccccc2)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is PFFHKOUZTFZFKG-FKVSMUIOSA-N. The full InChI is InChI=1S/C21H30N2O11/c1-2-32-19(29)21(31)8-13(25)16(18(34-21)17(28)14(26)10-24)23-15(27)9-22-20(30)33-11-12-6-4-3-5-7-12/h3-7,13-14,16-18,24-26,28,31H,2,8-11H2,1H3,(H,22,30)(H,23,27)/t13-,14+,16+,17+,18+,21?/m0/s1.
What are the key properties of ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 486.47 g/mol, XLogP of -2.49, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10600971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).