(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid

C16H17NO6 — CID 820510

IUPAC(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid
SMILESCC1(C)OC(=O)C(=CN[C@@H](Cc2ccccc2)C(=O)O)C(=O)O1
InChIInChI=1S/C16H17NO6/c1-16(2)22-14(20)11(15(21)23-16)9-17-12(13(18)19)8-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyVRKUEZXBZOJRDB-LBPRGKRZSA-N
MW319.31 g/mol
LogP0.99
Rot. Bonds5

About (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid

(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid (PubChem CID 820510) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid
PubChem CID820510
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid
SMILESCC1(C)OC(=O)C(=CN[C@@H](Cc2ccccc2)C(=O)O)C(=O)O1
InChIInChI=1S/C16H17NO6/c1-16(2)22-14(20)11(15(21)23-16)9-17-12(13(18)19)8-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyVRKUEZXBZOJRDB-LBPRGKRZSA-N
XLogP0.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid (CID 820510) is (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid is CC1(C)OC(=O)C(=CN[C@@H](Cc2ccccc2)C(=O)O)C(=O)O1.
What is the InChIKey of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid?
The InChIKey is VRKUEZXBZOJRDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO6/c1-16(2)22-14(20)11(15(21)23-16)9-17-12(13(18)19)8-10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid?
(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid has a molecular weight of 319.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 820510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).