benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate

C17H26N2O8 — CID 163816077

IUPACbenzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate
SMILESO=C(NCCC(=O)OCc1ccccc1)NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C17H26N2O8/c20-9-13(22)16(25)15(24)12(21)8-19-17(26)18-7-6-14(23)27-10-11-4-2-1-3-5-11/h1-5,12-13,15-16,20-22,24-25H,6-10H2,(H2,18,19,26)
InChIKeyNRLHLPYQSJMXGN-UHFFFAOYSA-N
MW386.40 g/mol
LogP-2.14
Rot. Bonds11

About benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate

benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate (PubChem CID 163816077) has the molecular formula C17H26N2O8 and a molecular weight of 386.40 g/mol. Its IUPAC name is benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate
PubChem CID163816077
Molecular FormulaC17H26N2O8
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Namebenzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate
SMILESO=C(NCCC(=O)OCc1ccccc1)NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C17H26N2O8/c20-9-13(22)16(25)15(24)12(21)8-19-17(26)18-7-6-14(23)27-10-11-4-2-1-3-5-11/h1-5,12-13,15-16,20-22,24-25H,6-10H2,(H2,18,19,26)
InChIKeyNRLHLPYQSJMXGN-UHFFFAOYSA-N
XLogP-2.14
TPSA168.58 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 5-2.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate
CID 19883631
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CID 69462227
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]propanoate
CID 54506547
benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 71433377
benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
CID 67890720
CID 59270509
CID 59270509
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl 3-(iodosulfanylamino)propanoate
CID 145021382
benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate
CID 54238279
dibenzyl 3-hydroxypentanedioate
CID 23067924
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate
CID 129137633

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate?
The IUPAC name of benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate (CID 163816077) is benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate.
What is the SMILES notation for benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate?
The canonical SMILES for benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate is O=C(NCCC(=O)OCc1ccccc1)NCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate?
The InChIKey is NRLHLPYQSJMXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O8/c20-9-13(22)16(25)15(24)12(21)8-19-17(26)18-7-6-14(23)27-10-11-4-2-1-3-5-11/h1-5,12-13,15-16,20-22,24-25H,6-10H2,(H2,18,19,26).
What are the key properties of benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate?
benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate has a molecular weight of 386.40 g/mol, XLogP of -2.14, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate is sourced from PubChem (CID 163816077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).