2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid

C21H31ClN4O8 — CID 11584224

IUPAC2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid
SMILESCCO[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@H](OCC(=O)O)[C@H]1NC(=O)CCN=C(N)N
InChIInChI=1S/C21H31ClN4O8/c1-2-32-20-17(26-15(27)7-8-25-21(23)24)19(33-11-16(28)29)18(30)14(34-20)10-31-9-12-3-5-13(22)6-4-12/h3-6,14,17-20,30H,2,7-11H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t14-,17-,18-,19-,20-/m1/s1
InChIKeyMDNRCFJZKLJMOT-DSFJHFMVSA-N
MW502.95 g/mol
LogP-0.40
Rot. Bonds13

About 2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid

2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid (PubChem CID 11584224) has the molecular formula C21H31ClN4O8 and a molecular weight of 502.95 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid
PubChem CID11584224
Molecular FormulaC21H31ClN4O8
Molecular Weight502.95 g/mol
Exact Mass502.18
IUPAC Name2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid
SMILESCCO[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@H](OCC(=O)O)[C@H]1NC(=O)CCN=C(N)N
InChIInChI=1S/C21H31ClN4O8/c1-2-32-20-17(26-15(27)7-8-25-21(23)24)19(33-11-16(28)29)18(30)14(34-20)10-31-9-12-3-5-13(22)6-4-12/h3-6,14,17-20,30H,2,7-11H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t14-,17-,18-,19-,20-/m1/s1
InChIKeyMDNRCFJZKLJMOT-DSFJHFMVSA-N
XLogP-0.40
TPSA187.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R,4R,5S,6R)-3-[3-(diaminomethylideneamino)propanoylamino]-2-ethoxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetic acid
CID 11583585
N-[(3R,4R,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-4-methoxy-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
CID 10438291
3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide
CID 10076907
N-[(3R,4S,5S,6R)-2-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-yl]-4-(diaminomethylideneamino)butanamide
CID 11699872
[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate
CID 155753147
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetic acid
CID 95304088
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 12041682
(2R,3R,4R,5R,6R)-6-[(4-chlorophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 22956578
2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 138645338
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid (CID 11584224) is 2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid is CCO[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@H](OCC(=O)O)[C@H]1NC(=O)CCN=C(N)N.
What is the InChIKey of 2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid?
The InChIKey is MDNRCFJZKLJMOT-DSFJHFMVSA-N. The full InChI is InChI=1S/C21H31ClN4O8/c1-2-32-20-17(26-15(27)7-8-25-21(23)24)19(33-11-16(28)29)18(30)14(34-20)10-31-9-12-3-5-13(22)6-4-12/h3-6,14,17-20,30H,2,7-11H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t14-,17-,18-,19-,20-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid?
2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid has a molecular weight of 502.95 g/mol, XLogP of -0.40, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R,6R)-2-[(4-chlorophenyl)methoxymethyl]-5-[3-(diaminomethylideneamino)propanoylamino]-6-ethoxy-3-hydroxyoxan-4-yl]oxyacetic acid is sourced from PubChem (CID 11584224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).