(2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid

C18H17NO3S — CID 57126744

IUPAC(2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid
SMILESC[C@H](NO[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C18H17NO3S/c1-12(16-11-14-9-5-6-10-15(14)23-16)19-22-17(18(20)21)13-7-3-2-4-8-13/h2-12,17,19H,1H3,(H,20,21)/t12-,17-/m0/s1
InChIKeyXRYGMNZMCLQZDW-SJCJKPOMSA-N
MW327.41 g/mol
LogP4.31
Rot. Bonds6

About (2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid

(2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid (PubChem CID 57126744) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid
PubChem CID57126744
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid
SMILESC[C@H](NO[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C18H17NO3S/c1-12(16-11-14-9-5-6-10-15(14)23-16)19-22-17(18(20)21)13-7-3-2-4-8-13/h2-12,17,19H,1H3,(H,20,21)/t12-,17-/m0/s1
InChIKeyXRYGMNZMCLQZDW-SJCJKPOMSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
CID 114909694
2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid
CID 114911111
[[(1R)-1-(1-benzothiophen-2-yl)ethyl]-carbamoylamino] (2R)-2-methoxy-2-phenylacetate
CID 10691423
(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine
CID 104982875
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-tert-butylpropanamide
CID 104579257
(2R)-2-(1-benzothiophen-2-yl)propanoate
CID 7230612
4-[1-(1-benzothiophen-2-yl)ethylamino]-2,6-dichlorophenol
CID 107678990
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-ethylpropanamide
CID 114909718
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
CID 102424617
3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea
CID 114910040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid (CID 57126744) is (2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid is C[C@H](NO[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2s1.
What is the InChIKey of (2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid?
The InChIKey is XRYGMNZMCLQZDW-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-12(16-11-14-9-5-6-10-15(14)23-16)19-22-17(18(20)21)13-7-3-2-4-8-13/h2-12,17,19H,1H3,(H,20,21)/t12-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid?
(2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid has a molecular weight of 327.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid is sourced from PubChem (CID 57126744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).