(2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate

C25H28N6O8S2 — CID 161100630

IUPAC(2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](N)CNC(=O)c1cc2nccc(OC)c2s1.COc1ccnc2cc(C(=O)NC[C@@H](N)C(=O)O)sc12
InChIInChI=1S/C13H15N3O4S.C12H13N3O4S/c1-19-9-3-4-15-8-5-10(21-11(8)9)12(17)16-6-7(14)13(18)20-2;1-19-8-2-3-14-7-4-9(20-10(7)8)11(16)15-5-6(13)12(17)18/h3-5,7H,6,14H2,1-2H3,(H,16,17);2-4,6H,5,13H2,1H3,(H,15,16)(H,17,18)/t7-;6-/m11/s1
InChIKeyUIJHHHLIEFYJJC-SUSPOVHDSA-N
MW604.67 g/mol
LogP0.98
Rot. Bonds10

About (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate

(2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate (PubChem CID 161100630) has the molecular formula C25H28N6O8S2 and a molecular weight of 604.67 g/mol. Its IUPAC name is (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name(2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
PubChem CID161100630
Molecular FormulaC25H28N6O8S2
Molecular Weight604.67 g/mol
Exact Mass604.14
IUPAC Name(2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](N)CNC(=O)c1cc2nccc(OC)c2s1.COc1ccnc2cc(C(=O)NC[C@@H](N)C(=O)O)sc12
InChIInChI=1S/C13H15N3O4S.C12H13N3O4S/c1-19-9-3-4-15-8-5-10(21-11(8)9)12(17)16-6-7(14)13(18)20-2;1-19-8-2-3-14-7-4-9(20-10(7)8)11(16)15-5-6(13)12(17)18/h3-5,7H,6,14H2,1-2H3,(H,16,17);2-4,6H,5,13H2,1H3,(H,15,16)(H,17,18)/t7-;6-/m11/s1
InChIKeyUIJHHHLIEFYJJC-SUSPOVHDSA-N
XLogP0.98
TPSA218.08 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-amino-3-[(7-bromothieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
CID 175200890
methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 155458087
(2R)-2-amino-3-[[7-(2-ethylphenyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
CID 155457932
2-methoxyethyl 2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
CID 175191731
propan-2-yl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
CID 155457985
methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(7-propan-2-yloxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;7-propan-2-yloxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
CID 158480729
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 156621764
methyl 2-amino-3-(thiophene-2-carbonylamino)propanoate
CID 22661369
1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate
CID 159851298
ethane;7-methoxy-2-methylthieno[3,2-b]pyridine
CID 143768764
cyclopropylmethyl 3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
CID 155570685
3-methylbutyl 3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
CID 155458075

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate?
The IUPAC name of (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate (CID 161100630) is (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate is COC(=O)[C@H](N)CNC(=O)c1cc2nccc(OC)c2s1.COc1ccnc2cc(C(=O)NC[C@@H](N)C(=O)O)sc12.
What is the InChIKey of (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate?
The InChIKey is UIJHHHLIEFYJJC-SUSPOVHDSA-N. The full InChI is InChI=1S/C13H15N3O4S.C12H13N3O4S/c1-19-9-3-4-15-8-5-10(21-11(8)9)12(17)16-6-7(14)13(18)20-2;1-19-8-2-3-14-7-4-9(20-10(7)8)11(16)15-5-6(13)12(17)18/h3-5,7H,6,14H2,1-2H3,(H,16,17);2-4,6H,5,13H2,1H3,(H,15,16)(H,17,18)/t7-;6-/m11/s1.
What are the key properties of (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate?
(2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate has a molecular weight of 604.67 g/mol, XLogP of 0.98, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoic acid;methyl (2R)-2-amino-3-[(7-methoxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 161100630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).