(3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C18H19NO9 — CID 175180727

IUPAC(3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC1(C)OC(=O)C(C(=O)[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C18H19NO9/c1-18(2)27-15(23)13(16(24)28-18)14(22)11(8-12(20)21)19-17(25)26-9-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3,(H,19,25)(H,20,21)/t11-/m1/s1
InChIKeyGEQIUNFVDSMLGK-LLVKDONJSA-N
MW393.35 g/mol
LogP0.78
Rot. Bonds7

About (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 175180727) has the molecular formula C18H19NO9 and a molecular weight of 393.35 g/mol. Its IUPAC name is (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID175180727
Molecular FormulaC18H19NO9
Molecular Weight393.35 g/mol
Exact Mass393.11
IUPAC Name(3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC1(C)OC(=O)C(C(=O)[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C18H19NO9/c1-18(2)27-15(23)13(16(24)28-18)14(22)11(8-12(20)21)19-17(25)26-9-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3,(H,19,25)(H,20,21)/t11-/m1/s1
InChIKeyGEQIUNFVDSMLGK-LLVKDONJSA-N
XLogP0.78
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11048359
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54012511
(3S)-4-[[(2S)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 46244898
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 175180727) is (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CC1(C)OC(=O)C(C(=O)[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)C(=O)O1.
What is the InChIKey of (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is GEQIUNFVDSMLGK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19NO9/c1-18(2)27-15(23)13(16(24)28-18)14(22)11(8-12(20)21)19-17(25)26-9-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3,(H,19,25)(H,20,21)/t11-/m1/s1.
What are the key properties of (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 393.35 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 175180727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).