(3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid

C21H23NO6S — CID 27525323

IUPAC(3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid
SMILESCOC(=O)c1c(NC(=O)C[C@H](C)CC(=O)O)sc2c1-c1ccc(OC)cc1CC2
InChIInChI=1S/C21H23NO6S/c1-11(9-17(24)25)8-16(23)22-20-19(21(26)28-3)18-14-6-5-13(27-2)10-12(14)4-7-15(18)29-20/h5-6,10-11H,4,7-9H2,1-3H3,(H,22,23)(H,24,25)/t11-/m0/s1
InChIKeyVZWLXRJSRSOAOM-NSHDSACASA-N
MW417.48 g/mol
LogP3.75
Rot. Bonds7

About (3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid

(3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid (PubChem CID 27525323) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid
PubChem CID27525323
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid
SMILESCOC(=O)c1c(NC(=O)C[C@H](C)CC(=O)O)sc2c1-c1ccc(OC)cc1CC2
InChIInChI=1S/C21H23NO6S/c1-11(9-17(24)25)8-16(23)22-20-19(21(26)28-3)18-14-6-5-13(27-2)10-12(14)4-7-15(18)29-20/h5-6,10-11H,4,7-9H2,1-3H3,(H,22,23)(H,24,25)/t11-/m0/s1
InChIKeyVZWLXRJSRSOAOM-NSHDSACASA-N
XLogP3.75
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17377204
methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
CID 4633361
7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid
CID 83234845
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 17377132
2-hydroxy-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
CID 50939132
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
(3R)-3-methyl-5-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 27526555
ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate
CID 71701806
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
(3S)-5-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27518336

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid (CID 27525323) is (3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid is COC(=O)c1c(NC(=O)C[C@H](C)CC(=O)O)sc2c1-c1ccc(OC)cc1CC2.
What is the InChIKey of (3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is VZWLXRJSRSOAOM-NSHDSACASA-N. The full InChI is InChI=1S/C21H23NO6S/c1-11(9-17(24)25)8-16(23)22-20-19(21(26)28-3)18-14-6-5-13(27-2)10-12(14)4-7-15(18)29-20/h5-6,10-11H,4,7-9H2,1-3H3,(H,22,23)(H,24,25)/t11-/m0/s1.
What are the key properties of (3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid?
(3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 417.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 27525323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).