(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid

C18H19NO5 — CID 99796445

IUPAC(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
SMILESCOc1cc2c(cc1CN[C@H](Cc1ccccc1)C(=O)O)OCO2
InChIInChI=1S/C18H19NO5/c1-22-15-9-17-16(23-11-24-17)8-13(15)10-19-14(18(20)21)7-12-5-3-2-4-6-12/h2-6,8-9,14,19H,7,10-11H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyIRGWDPKHNQKJFT-CQSZACIVSA-N
MW329.35 g/mol
LogP2.21
Rot. Bonds7

About (2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid

(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid (PubChem CID 99796445) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
PubChem CID99796445
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
SMILESCOc1cc2c(cc1CN[C@H](Cc1ccccc1)C(=O)O)OCO2
InChIInChI=1S/C18H19NO5/c1-22-15-9-17-16(23-11-24-17)8-13(15)10-19-14(18(20)21)7-12-5-3-2-4-6-12/h2-6,8-9,14,19H,7,10-11H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyIRGWDPKHNQKJFT-CQSZACIVSA-N
XLogP2.21
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid
CID 99796454
2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 102563008
2-(3-chlorophenyl)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]acetic acid
CID 166226917
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
CID 120510749
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
CID 120510723
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796488
methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 72714681

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid (CID 99796445) is (2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid is COc1cc2c(cc1CN[C@H](Cc1ccccc1)C(=O)O)OCO2.
What is the InChIKey of (2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid?
The InChIKey is IRGWDPKHNQKJFT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19NO5/c1-22-15-9-17-16(23-11-24-17)8-13(15)10-19-14(18(20)21)7-12-5-3-2-4-6-12/h2-6,8-9,14,19H,7,10-11H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid?
(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 99796445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).