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

C19H29N3O9 — CID 132533116

IUPAC2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-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]2CC[C@H](O)[C@H](O)C2)C1O
InChIInChI=1S/C19H29N3O9/c23-11-4-1-9(2-5-11)21-17(29)15(16(28)20-8-14(26)27)18(30)22(19(21)31)10-3-6-12(24)13(25)7-10/h9-13,15,18,23-25,30H,1-8H2,(H,20,28)(H,26,27)/t9?,10-,11?,12-,13+,15?,18?/m0/s1
InChIKeyCTMVTPDUQLWBMY-INEOHOJXSA-N
MW443.45 g/mol
LogP-2.04
Rot. Bonds5

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

2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid (PubChem CID 132533116) has the molecular formula C19H29N3O9 and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid
PubChem CID132533116
Molecular FormulaC19H29N3O9
Molecular Weight443.45 g/mol
Exact Mass443.19
IUPAC Name2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-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]2CC[C@H](O)[C@H](O)C2)C1O
InChIInChI=1S/C19H29N3O9/c23-11-4-1-9(2-5-11)21-17(29)15(16(28)20-8-14(26)27)18(30)22(19(21)31)10-3-6-12(24)13(25)7-10/h9-13,15,18,23-25,30H,1-8H2,(H,20,28)(H,26,27)/t9?,10-,11?,12-,13+,15?,18?/m0/s1
InChIKeyCTMVTPDUQLWBMY-INEOHOJXSA-N
XLogP-2.04
TPSA187.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid (CID 132533116) is 2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-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]2CC[C@H](O)[C@H](O)C2)C1O.
What is the InChIKey of 2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
The InChIKey is CTMVTPDUQLWBMY-INEOHOJXSA-N. The full InChI is InChI=1S/C19H29N3O9/c23-11-4-1-9(2-5-11)21-17(29)15(16(28)20-8-14(26)27)18(30)22(19(21)31)10-3-6-12(24)13(25)7-10/h9-13,15,18,23-25,30H,1-8H2,(H,20,28)(H,26,27)/t9?,10-,11?,12-,13+,15?,18?/m0/s1.
What are the key properties of 2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid has a molecular weight of 443.45 g/mol, XLogP of -2.04, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(1S,3R,4S)-3,4-dihydroxycyclohexyl]-6-hydroxy-3-(4-hydroxycyclohexyl)-2,4-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 132533116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).