(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

C16H21NO5 — CID 125153012

IUPAC(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C[C@H](CNC(=O)[C@H]2COCCO2)C(=O)O)c1
InChIInChI=1S/C16H21NO5/c1-11-3-2-4-12(7-11)8-13(16(19)20)9-17-15(18)14-10-21-5-6-22-14/h2-4,7,13-14H,5-6,8-10H2,1H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1
InChIKeyRRJFCBTWBSUWAJ-ZIAGYGMSSA-N
MW307.35 g/mol
LogP0.77
Rot. Bonds6

About (2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 125153012) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID125153012
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C[C@H](CNC(=O)[C@H]2COCCO2)C(=O)O)c1
InChIInChI=1S/C16H21NO5/c1-11-3-2-4-12(7-11)8-13(16(19)20)9-17-15(18)14-10-21-5-6-22-14/h2-4,7,13-14H,5-6,8-10H2,1H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1
InChIKeyRRJFCBTWBSUWAJ-ZIAGYGMSSA-N
XLogP0.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 125119461
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
CID 97324615
2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242949
2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 119243325
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid
CID 119242959
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 125154147
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243234
2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243030

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 125153012) is (2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C[C@H](CNC(=O)[C@H]2COCCO2)C(=O)O)c1.
What is the InChIKey of (2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is RRJFCBTWBSUWAJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11-3-2-4-12(7-11)8-13(16(19)20)9-17-15(18)14-10-21-5-6-22-14/h2-4,7,13-14H,5-6,8-10H2,1H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1.
What are the key properties of (2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 125153012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).