methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate

C21H24N2O4S — CID 118673951

IUPACmethyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2ccc(C#CC3C[C@H]3CO)cc2s1)C(C)(C)N
InChIInChI=1S/C21H24N2O4S/c1-21(2,22)18(20(26)27-3)23-19(25)17-10-14-7-5-12(8-16(14)28-17)4-6-13-9-15(13)11-24/h5,7-8,10,13,15,18,24H,9,11,22H2,1-3H3,(H,23,25)/t13?,15-,18+/m0/s1
InChIKeyKGYGCXXXMUDVHW-MSFQCOKLSA-N
MW400.50 g/mol
LogP1.89
Rot. Bonds5

About methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate

methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 118673951) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate
PubChem CID118673951
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2ccc(C#CC3C[C@H]3CO)cc2s1)C(C)(C)N
InChIInChI=1S/C21H24N2O4S/c1-21(2,22)18(20(26)27-3)23-19(25)17-10-14-7-5-12(8-16(14)28-17)4-6-13-9-15(13)11-24/h5,7-8,10,13,15,18,24H,9,11,22H2,1-3H3,(H,23,25)/t13?,15-,18+/m0/s1
InChIKeyKGYGCXXXMUDVHW-MSFQCOKLSA-N
XLogP1.89
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158000121
methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate
CID 118180273
methyl (2S)-2-[[4-[4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70983165
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 118161102
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
CID 130207835
methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate
CID 89182741
[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol
CID 130933297
6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 81104873
6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 103860288

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate (CID 118673951) is methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1cc2ccc(C#CC3C[C@H]3CO)cc2s1)C(C)(C)N.
What is the InChIKey of methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is KGYGCXXXMUDVHW-MSFQCOKLSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-21(2,22)18(20(26)27-3)23-19(25)17-10-14-7-5-12(8-16(14)28-17)4-6-13-9-15(13)11-24/h5,7-8,10,13,15,18,24H,9,11,22H2,1-3H3,(H,23,25)/t13?,15-,18+/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 400.50 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[6-[2-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 118673951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).