3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

C18H17NO6 — CID 13232594

IUPAC3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H17NO6/c20-17(21)14(8-13-6-7-15-16(9-13)25-11-24-15)19-18(22)23-10-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,19,22)(H,20,21)
InChIKeyCMHUDFIUIKRMCC-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.34
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 13232594) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID13232594
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H17NO6/c20-17(21)14(8-13-6-7-15-16(9-13)25-11-24-15)19-18(22)23-10-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,19,22)(H,20,21)
InChIKeyCMHUDFIUIKRMCC-UHFFFAOYSA-N
XLogP2.34
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588186
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 57010821
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 13232594) is 3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is CMHUDFIUIKRMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c20-17(21)14(8-13-6-7-15-16(9-13)25-11-24-15)19-18(22)23-10-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 343.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 13232594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).