2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid

C19H29N3O8 — CID 132533112

IUPAC2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)N(C2CCC(O)CC2)C(=O)N([C@@H]2CCC[C@@H](O)C2)C1O
InChIInChI=1S/C19H29N3O8/c23-12-6-4-10(5-7-12)21-17(28)15(16(27)20-9-14(25)26)18(29)22(19(21)30)11-2-1-3-13(24)8-11/h10-13,15,18,23-24,29H,1-9H2,(H,20,27)(H,25,26)/t10?,11-,12?,13-,15?,18?/m1/s1
InChIKeyFJBJBHIQSAJVPZ-XWBUMLKASA-N
MW427.45 g/mol
LogP-1.01
Rot. Bonds5

About 2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid

2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid (PubChem CID 132533112) has the molecular formula C19H29N3O8 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid
PubChem CID132533112
Molecular FormulaC19H29N3O8
Molecular Weight427.45 g/mol
Exact Mass427.20
IUPAC Name2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)N(C2CCC(O)CC2)C(=O)N([C@@H]2CCC[C@@H](O)C2)C1O
InChIInChI=1S/C19H29N3O8/c23-12-6-4-10(5-7-12)21-17(28)15(16(27)20-9-14(25)26)18(29)22(19(21)30)11-2-1-3-13(24)8-11/h10-13,15,18,23-24,29H,1-9H2,(H,20,27)(H,25,26)/t10?,11-,12?,13-,15?,18?/m1/s1
InChIKeyFJBJBHIQSAJVPZ-XWBUMLKASA-N
XLogP-1.01
TPSA167.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid (CID 132533112) is 2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)N(C2CCC(O)CC2)C(=O)N([C@@H]2CCC[C@@H](O)C2)C1O.
What is the InChIKey of 2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
The InChIKey is FJBJBHIQSAJVPZ-XWBUMLKASA-N. The full InChI is InChI=1S/C19H29N3O8/c23-12-6-4-10(5-7-12)21-17(28)15(16(27)20-9-14(25)26)18(29)22(19(21)30)11-2-1-3-13(24)8-11/h10-13,15,18,23-24,29H,1-9H2,(H,20,27)(H,25,26)/t10?,11-,12?,13-,15?,18?/m1/s1.
What are the key properties of 2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid has a molecular weight of 427.45 g/mol, XLogP of -1.01, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-hydroxy-1-[(1R,3R)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 132533112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).