ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate

C12H21NO9 — CID 139475556

IUPACethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate
SMILESCCOC(=O)[C@@H](CO)NC(=O)C(O)C1OC[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C12H21NO9/c1-2-21-12(20)5(3-14)13-11(19)9(18)10-8(17)7(16)6(15)4-22-10/h5-10,14-18H,2-4H2,1H3,(H,13,19)/t5-,6-,7+,8?,9?,10?/m1/s1
InChIKeyBZGBIFNSTSDSTB-QVOCBNNSSA-N
MW323.30 g/mol
LogP-4.13
Rot. Bonds6

About ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate

ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate (PubChem CID 139475556) has the molecular formula C12H21NO9 and a molecular weight of 323.30 g/mol. Its IUPAC name is ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate
PubChem CID139475556
Molecular FormulaC12H21NO9
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Nameethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate
SMILESCCOC(=O)[C@@H](CO)NC(=O)C(O)C1OC[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C12H21NO9/c1-2-21-12(20)5(3-14)13-11(19)9(18)10-8(17)7(16)6(15)4-22-10/h5-10,14-18H,2-4H2,1H3,(H,13,19)/t5-,6-,7+,8?,9?,10?/m1/s1
InChIKeyBZGBIFNSTSDSTB-QVOCBNNSSA-N
XLogP-4.13
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.30
LogP ≤ 5-4.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate (CID 139475556) is ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate is CCOC(=O)[C@@H](CO)NC(=O)C(O)C1OC[C@@H](O)[C@H](O)C1O.
What is the InChIKey of ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate?
The InChIKey is BZGBIFNSTSDSTB-QVOCBNNSSA-N. The full InChI is InChI=1S/C12H21NO9/c1-2-21-12(20)5(3-14)13-11(19)9(18)10-8(17)7(16)6(15)4-22-10/h5-10,14-18H,2-4H2,1H3,(H,13,19)/t5-,6-,7+,8?,9?,10?/m1/s1.
What are the key properties of ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate?
ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate has a molecular weight of 323.30 g/mol, XLogP of -4.13, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate is sourced from PubChem (CID 139475556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).