(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid

C18H19NO4 — CID 120510360

IUPAC(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
SMILESO=C(O)[C@H](NCc1cccc2c1OCCCO2)c1ccccc1
InChIInChI=1S/C18H19NO4/c20-18(21)16(13-6-2-1-3-7-13)19-12-14-8-4-9-15-17(14)23-11-5-10-22-15/h1-4,6-9,16,19H,5,10-12H2,(H,20,21)/t16-/m1/s1
InChIKeyNAGWRLQQADVCDM-MRXNPFEDSA-N
MW313.35 g/mol
LogP2.76
Rot. Bonds5

About (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid (PubChem CID 120510360) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
PubChem CID120510360
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
SMILESO=C(O)[C@H](NCc1cccc2c1OCCCO2)c1ccccc1
InChIInChI=1S/C18H19NO4/c20-18(21)16(13-6-2-1-3-7-13)19-12-14-8-4-9-15-17(14)23-11-5-10-22-15/h1-4,6-9,16,19H,5,10-12H2,(H,20,21)/t16-/m1/s1
InChIKeyNAGWRLQQADVCDM-MRXNPFEDSA-N
XLogP2.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid
CID 120510206
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
CID 81395734
2-[(2-ethylphenyl)methylamino]-2-phenylacetic acid
CID 62392789
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide
CID 124556782
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
CID 22418952
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid
CID 122054456
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 126777115
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
CID 115763090
2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid
CID 167846317

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid?
The IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid (CID 120510360) is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid is O=C(O)[C@H](NCc1cccc2c1OCCCO2)c1ccccc1.
What is the InChIKey of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid?
The InChIKey is NAGWRLQQADVCDM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19NO4/c20-18(21)16(13-6-2-1-3-7-13)19-12-14-8-4-9-15-17(14)23-11-5-10-22-15/h1-4,6-9,16,19H,5,10-12H2,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid?
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid has a molecular weight of 313.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid is sourced from PubChem (CID 120510360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).