(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid

C20H21NO5 — CID 57222913

IUPAC(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C20H21NO5/c22-19(9-7-14-4-2-1-3-5-14)21-16(20(23)24)12-15-6-8-17-18(13-15)26-11-10-25-17/h1-6,8,13,16H,7,9-12H2,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyUVQAUDBIDPTEHJ-INIZCTEOSA-N
MW355.39 g/mol
LogP2.20
Rot. Bonds7

About (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid

(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid (PubChem CID 57222913) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid
PubChem CID57222913
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C20H21NO5/c22-19(9-7-14-4-2-1-3-5-14)21-16(20(23)24)12-15-6-8-17-18(13-15)26-11-10-25-17/h1-6,8,13,16H,7,9-12H2,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyUVQAUDBIDPTEHJ-INIZCTEOSA-N
XLogP2.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
CID 120510749
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 31946505
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrazine-2-carbonylamino)propanoic acid
CID 146266894
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid (CID 57222913) is (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid is O=C(CCc1ccccc1)N[C@@H](Cc1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid?
The InChIKey is UVQAUDBIDPTEHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21NO5/c22-19(9-7-14-4-2-1-3-5-14)21-16(20(23)24)12-15-6-8-17-18(13-15)26-11-10-25-17/h1-6,8,13,16H,7,9-12H2,(H,21,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid?
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid is sourced from PubChem (CID 57222913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).