(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid

C15H19NO5 — CID 129468489

IUPAC(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@@H]1COCCO1
InChIInChI=1S/C15H19NO5/c1-11(15(18)19)16(9-12-5-3-2-4-6-12)14(17)13-10-20-7-8-21-13/h2-6,11,13H,7-10H2,1H3,(H,18,19)/t11-,13-/m0/s1
InChIKeyKDIVHCFXEXANHI-AAEUAGOBSA-N
MW293.32 g/mol
LogP0.90
Rot. Bonds5

About (2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid

(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid (PubChem CID 129468489) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
PubChem CID129468489
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@@H]1COCCO1
InChIInChI=1S/C15H19NO5/c1-11(15(18)19)16(9-12-5-3-2-4-6-12)14(17)13-10-20-7-8-21-13/h2-6,11,13H,7-10H2,1H3,(H,18,19)/t11-,13-/m0/s1
InChIKeyKDIVHCFXEXANHI-AAEUAGOBSA-N
XLogP0.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid (CID 129468489) is (2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid is C[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@@H]1COCCO1.
What is the InChIKey of (2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
The InChIKey is KDIVHCFXEXANHI-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H19NO5/c1-11(15(18)19)16(9-12-5-3-2-4-6-12)14(17)13-10-20-7-8-21-13/h2-6,11,13H,7-10H2,1H3,(H,18,19)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129468489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).