5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid

C18H27N3O6S — CID 164741109

IUPAC5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C18H27N3O6S/c1-9(2)13(21-17(26)27-18(4,5)6)15(23)19-10(3)14(22)20-12-8-7-11(28-12)16(24)25/h7-10,13H,1-6H3,(H,19,23)(H,20,22)(H,21,26)(H,24,25)/t10-,13-/m1/s1
InChIKeyUIWUTZGVJQWXQT-ZWNOBZJWSA-N
MW413.50 g/mol
LogP2.44
Rot. Bonds7

About 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid

5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid (PubChem CID 164741109) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid
PubChem CID164741109
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C18H27N3O6S/c1-9(2)13(21-17(26)27-18(4,5)6)15(23)19-10(3)14(22)20-12-8-7-11(28-12)16(24)25/h7-10,13H,1-6H3,(H,19,23)(H,20,22)(H,21,26)(H,24,25)/t10-,13-/m1/s1
InChIKeyUIWUTZGVJQWXQT-ZWNOBZJWSA-N
XLogP2.44
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-(((Tert-butoxy)carbonyl)amino)thiophene-2-carboxylic acid
CID 22105569
3-Fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid
CID 168725257
5-{[(Tert-butoxy)carbonyl](methyl)amino}thiophene-2-carboxylic acid
CID 15079360
5-[(1-Prop-2-enoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 53965184
5-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
CID 54048519
5-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}thiophene-2-carboxylic acid
CID 54313453
5-(4-Oxoicosan-5-ylamino)thiophene-2-carboxylic acid
CID 54476746
Methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thiophene-2-carboxylate
CID 68579832
5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]thiophene-2-carboxylic acid
CID 69041814
5-(3,3-Dimethylpiperazin-1-yl)thiophene-2-carboxylic acid
CID 69046007
5-(Pentylamino)thiophene-2-carboxylic acid
CID 70540510
5-(Oct-1-en-4-ylamino)thiophene-2-carboxylic acid
CID 70541058

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid (CID 164741109) is 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid is CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)Nc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid?
The InChIKey is UIWUTZGVJQWXQT-ZWNOBZJWSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-9(2)13(21-17(26)27-18(4,5)6)15(23)19-10(3)14(22)20-12-8-7-11(28-12)16(24)25/h7-10,13H,1-6H3,(H,19,23)(H,20,22)(H,21,26)(H,24,25)/t10-,13-/m1/s1.
What are the key properties of 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid?
5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 164741109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).