(2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C21H26N2O4S — CID 159406089

IUPAC(2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESN[C@H](C(=O)O)c1ccccc1.O=C(c1csc2c1CCCC2)N1CCOCC1
InChIInChI=1S/C13H17NO2S.C8H9NO2/c15-13(14-5-7-16-8-6-14)11-9-17-12-4-2-1-3-10(11)12;9-7(8(10)11)6-4-2-1-3-5-6/h9H,1-8H2;1-5,7H,9H2,(H,10,11)/t;7-/m.0/s1
InChIKeyLNYUYUPNSJPBQI-ZLTKDMPESA-N
MW402.52 g/mol
LogP2.87
Rot. Bonds3

About (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

(2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 159406089) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name(2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID159406089
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESN[C@H](C(=O)O)c1ccccc1.O=C(c1csc2c1CCCC2)N1CCOCC1
InChIInChI=1S/C13H17NO2S.C8H9NO2/c15-13(14-5-7-16-8-6-14)11-9-17-12-4-2-1-3-10(11)12;9-7(8(10)11)6-4-2-1-3-5-6/h9H,1-8H2;1-5,7H,9H2,(H,10,11)/t;7-/m.0/s1
InChIKeyLNYUYUPNSJPBQI-ZLTKDMPESA-N
XLogP2.87
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 158298445
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 60707967
4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720472
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide
CID 169414985
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 154811515
N-(2-hydroxy-2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394002
[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 134709025
3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
CID 102537714
N-(2-morpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240025
2-amino-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119277072

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 159406089) is (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is N[C@H](C(=O)O)c1ccccc1.O=C(c1csc2c1CCCC2)N1CCOCC1.
What is the InChIKey of (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is LNYUYUPNSJPBQI-ZLTKDMPESA-N. The full InChI is InChI=1S/C13H17NO2S.C8H9NO2/c15-13(14-5-7-16-8-6-14)11-9-17-12-4-2-1-3-10(11)12;9-7(8(10)11)6-4-2-1-3-5-6/h9H,1-8H2;1-5,7H,9H2,(H,10,11)/t;7-/m.0/s1.
What are the key properties of (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
(2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 402.52 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 159406089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).