CID 59113810

C16H23N4O8 — CID 59113810

IUPAC—
SMILESCCOC(=O)CCC([NH])C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@H]1O
InChIInChI=1S/C16H23N4O8/c1-2-27-11(22)4-3-8(17)14(25)18-7-9-12(23)13(24)15(28-9)20-6-5-10(21)19-16(20)26/h5-6,8-9,12-13,15,17,23-24H,2-4,7H2,1H3,(H,18,25)(H,19,21,26)/t8?,9-,12+,13?,15-/m1/s1
InChIKeyVNDNMWYMTPRPCA-JLZRZJHESA-N
MW399.38 g/mol
LogP-2.73
Rot. Bonds8

About CID 59113810

CID 59113810 (PubChem CID 59113810) has the molecular formula C16H23N4O8 and a molecular weight of 399.38 g/mol.

Molecular Properties

Compound NameCID 59113810
PubChem CID59113810
Molecular FormulaC16H23N4O8
Molecular Weight399.38 g/mol
Exact Mass399.15
IUPAC Name—
SMILESCCOC(=O)CCC([NH])C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@H]1O
InChIInChI=1S/C16H23N4O8/c1-2-27-11(22)4-3-8(17)14(25)18-7-9-12(23)13(24)15(28-9)20-6-5-10(21)19-16(20)26/h5-6,8-9,12-13,15,17,23-24H,2-4,7H2,1H3,(H,18,25)(H,19,21,26)/t8?,9-,12+,13?,15-/m1/s1
InChIKeyVNDNMWYMTPRPCA-JLZRZJHESA-N
XLogP-2.73
TPSA183.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 5-2.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 59113810?
The IUPAC name of CID 59113810 (CID 59113810) is not available.
What is the SMILES notation for CID 59113810?
The canonical SMILES for CID 59113810 is CCOC(=O)CCC([NH])C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@H]1O.
What is the InChIKey of CID 59113810?
The InChIKey is VNDNMWYMTPRPCA-JLZRZJHESA-N. The full InChI is InChI=1S/C16H23N4O8/c1-2-27-11(22)4-3-8(17)14(25)18-7-9-12(23)13(24)15(28-9)20-6-5-10(21)19-16(20)26/h5-6,8-9,12-13,15,17,23-24H,2-4,7H2,1H3,(H,18,25)(H,19,21,26)/t8?,9-,12+,13?,15-/m1/s1.
What are the key properties of CID 59113810?
CID 59113810 has a molecular weight of 399.38 g/mol, XLogP of -2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59113810 is sourced from PubChem (CID 59113810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).