(2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C20H24N2O5S — CID 70603793

IUPAC(2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESNC1CCCc2sccc21.O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5.C8H11NS/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8;9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18);4-5,7H,1-3,9H2/t9-;/m0./s1
InChIKeyHRQSSSRBOIUJNX-FVGYRXGTSA-N
MW404.49 g/mol
LogP2.82
Rot. Bonds6

About (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine

(2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 70603793) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name(2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID70603793
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESNC1CCCc2sccc21.O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5.C8H11NS/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8;9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18);4-5,7H,1-3,9H2/t9-;/m0./s1
InChIKeyHRQSSSRBOIUJNX-FVGYRXGTSA-N
XLogP2.82
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine 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

(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
CID 61153748
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
(2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid
CID 80733821
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid
CID 69149554
(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 104906083
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid
CID 82179024
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid
CID 62843727
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 70603793) is (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine is NC1CCCc2sccc21.O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is HRQSSSRBOIUJNX-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H13NO5.C8H11NS/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8;9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18);4-5,7H,1-3,9H2/t9-;/m0./s1.
What are the key properties of (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
(2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 404.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 70603793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).