(2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C21H25N3O5S — CID 41397640

IUPAC(2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCCOC(=O)c1c(NC(=O)C[C@H](NCc2cccnc2)C(=O)O)sc2c1CCCC2
InChIInChI=1S/C21H25N3O5S/c1-2-29-21(28)18-14-7-3-4-8-16(14)30-19(18)24-17(25)10-15(20(26)27)23-12-13-6-5-9-22-11-13/h5-6,9,11,15,23H,2-4,7-8,10,12H2,1H3,(H,24,25)(H,26,27)/t15-/m0/s1
InChIKeyMSLVRMSGZQSITE-HNNXBMFYSA-N
MW431.51 g/mol
LogP2.77
Rot. Bonds9

About (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

(2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 41397640) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID41397640
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name(2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCCOC(=O)c1c(NC(=O)C[C@H](NCc2cccnc2)C(=O)O)sc2c1CCCC2
InChIInChI=1S/C21H25N3O5S/c1-2-29-21(28)18-14-7-3-4-8-16(14)30-19(18)24-17(25)10-15(20(26)27)23-12-13-6-5-9-22-11-13/h5-6,9,11,15,23H,2-4,7-8,10,12H2,1H3,(H,24,25)(H,26,27)/t15-/m0/s1
InChIKeyMSLVRMSGZQSITE-HNNXBMFYSA-N
XLogP2.77
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592918
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581155
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581154
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916380
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873
ethyl 2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41126339
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
methyl 2-(pyridin-3-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508945

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 41397640) is (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is CCOC(=O)c1c(NC(=O)C[C@H](NCc2cccnc2)C(=O)O)sc2c1CCCC2.
What is the InChIKey of (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is MSLVRMSGZQSITE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-2-29-21(28)18-14-7-3-4-8-16(14)30-19(18)24-17(25)10-15(20(26)27)23-12-13-6-5-9-22-11-13/h5-6,9,11,15,23H,2-4,7-8,10,12H2,1H3,(H,24,25)(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
(2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 431.51 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 41397640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).