(2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C29H33N3O5S — CID 158298445

IUPAC(2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESNCc1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1.O=C(c1csc2c1CCCC2)N1CCOCC1
InChIInChI=1S/C16H16N2O3.C13H17NO2S/c17-10-11-5-4-8-13(9-11)15(19)18-14(16(20)21)12-6-2-1-3-7-12;15-13(14-5-7-16-8-6-14)11-9-17-12-4-2-1-3-10(11)12/h1-9,14H,10,17H2,(H,18,19)(H,20,21);9H,1-8H2/t14-;/m1./s1
InChIKeyGMEXFCWAVUAPCJ-PFEQFJNWSA-N
MW535.67 g/mol
LogP3.80
Rot. Bonds6

About (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

(2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 158298445) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name(2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID158298445
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Name(2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESNCc1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1.O=C(c1csc2c1CCCC2)N1CCOCC1
InChIInChI=1S/C16H16N2O3.C13H17NO2S/c17-10-11-5-4-8-13(9-11)15(19)18-14(16(20)21)12-6-2-1-3-7-12;15-13(14-5-7-16-8-6-14)11-9-17-12-4-2-1-3-10(11)12/h1-9,14H,10,17H2,(H,18,19)(H,20,21);9H,1-8H2/t14-;/m1./s1
InChIKeyGMEXFCWAVUAPCJ-PFEQFJNWSA-N
XLogP3.80
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 159406089
N-benzhydryl-3-(morpholin-4-ylmethyl)benzamide
CID 43908479
3,4-dimethyl-N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]benzamide
CID 110286919
2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid
CID 62968862
3-(aminomethyl)-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide;hydrochloride
CID 119044825
N-(2-hydroxy-2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394002
N-(2-morpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240025
3-(aminomethyl)-N-[(1S)-2-oxo-1-phenyl-2-[[1-(2-phenylacetyl)-2,3-dihydroindol-6-yl]amino]ethyl]benzamide
CID 10189485
N-(2-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6622965
N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
CID 133133884
N-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]benzamide
CID 100963826
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9150722

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 158298445) is (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is NCc1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1.O=C(c1csc2c1CCCC2)N1CCOCC1.
What is the InChIKey of (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is GMEXFCWAVUAPCJ-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H16N2O3.C13H17NO2S/c17-10-11-5-4-8-13(9-11)15(19)18-14(16(20)21)12-6-2-1-3-7-12;15-13(14-5-7-16-8-6-14)11-9-17-12-4-2-1-3-10(11)12/h1-9,14H,10,17H2,(H,18,19)(H,20,21);9H,1-8H2/t14-;/m1./s1.
What are the key properties of (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
(2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 535.67 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(aminomethyl)benzoyl]amino]-2-phenylacetic acid;morpholin-4-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 158298445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).