(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid

C12H15N3O7 — CID 7556496

IUPAC(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
SMILESCC(C)N1C(=O)NC(=O)[C@H](/C=N/[C@@H](CC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C12H15N3O7/c1-5(2)15-10(19)6(9(18)14-12(15)22)4-13-7(11(20)21)3-8(16)17/h4-7H,3H2,1-2H3,(H,16,17)(H,20,21)(H,14,18,22)/b13-4+/t6-,7-/m0/s1
InChIKeyAMVDXZPDGAYKQM-XTSQMMKHSA-N
MW313.27 g/mol
LogP-0.91
Rot. Bonds6

About (2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid

(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid (PubChem CID 7556496) has the molecular formula C12H15N3O7 and a molecular weight of 313.27 g/mol. Its IUPAC name is (2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
PubChem CID7556496
Molecular FormulaC12H15N3O7
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
SMILESCC(C)N1C(=O)NC(=O)[C@H](/C=N/[C@@H](CC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C12H15N3O7/c1-5(2)15-10(19)6(9(18)14-12(15)22)4-13-7(11(20)21)3-8(16)17/h4-7H,3H2,1-2H3,(H,16,17)(H,20,21)(H,14,18,22)/b13-4+/t6-,7-/m0/s1
InChIKeyAMVDXZPDGAYKQM-XTSQMMKHSA-N
XLogP-0.91
TPSA153.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 78455835
(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 7168420
(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 7168421
(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 7168422
(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 7168423
(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7556495
(2R)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7556497
(2R)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
CID 7556498
(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7694252
(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
CID 7694253
(2R)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7694254
(2R)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
CID 7694255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid?
The IUPAC name of (2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid (CID 7556496) is (2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid is CC(C)N1C(=O)NC(=O)[C@H](/C=N/[C@@H](CC(=O)O)C(=O)O)C1=O.
What is the InChIKey of (2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid?
The InChIKey is AMVDXZPDGAYKQM-XTSQMMKHSA-N. The full InChI is InChI=1S/C12H15N3O7/c1-5(2)15-10(19)6(9(18)14-12(15)22)4-13-7(11(20)21)3-8(16)17/h4-7H,3H2,1-2H3,(H,16,17)(H,20,21)(H,14,18,22)/b13-4+/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid?
(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid has a molecular weight of 313.27 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid is sourced from PubChem (CID 7556496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).