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

C19H29N3O8 — CID 132533111

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

2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid (PubChem CID 132533111) has the molecular formula C19H29N3O8 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid
• PubChem CID: 132533111
• Molecular Formula: C19H29N3O8
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.20
• IUPAC Name: 2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1C(=O)N([C@@H]2CCC[C@H](O)C2)C(=O)N(C2CCC(O)CC2)C1O
• InChI: 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/h10-13,15,17,23-24,28H,1-9H2,(H,20,27)(H,25,26)/t10?,11-,12?,13+,15?,17?/m1/s1
• InChIKey: IFGDNAYYQJZSHM-CDETWNMPSA-N
• XLogP: -1.01
• TPSA: 167.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid (CID 132533111) is 2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)N([C@@H]2CCC[C@H](O)C2)C(=O)N(C2CCC(O)CC2)C1O.

What is the InChIKey of 2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?

The InChIKey is IFGDNAYYQJZSHM-CDETWNMPSA-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/h10-13,15,17,23-24,28H,1-9H2,(H,20,27)(H,25,26)/t10?,11-,12?,13+,15?,17?/m1/s1.

What are the key properties of 2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?

2-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-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-[[4-hydroxy-1-[(1R,3S)-3-hydroxycyclohexyl]-3-(4-hydroxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 132533111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).