(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid

C17H28N4O5S — CID 59414240

IUPAC(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid
SMILESCN(Cc1csc(C(C)(C)O)n1)C(=O)N[C@@H](CCN1CCOCC1)C(=O)O
InChIInChI=1S/C17H28N4O5S/c1-17(2,25)15-18-12(11-27-15)10-20(3)16(24)19-13(14(22)23)4-5-21-6-8-26-9-7-21/h11,13,25H,4-10H2,1-3H3,(H,19,24)(H,22,23)/t13-/m0/s1
InChIKeyNPMJDTQLIKEIBJ-ZDUSSCGKSA-N
MW400.50 g/mol
LogP0.69
Rot. Bonds8

About (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid

(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid (PubChem CID 59414240) has the molecular formula C17H28N4O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid
PubChem CID59414240
Molecular FormulaC17H28N4O5S
Molecular Weight400.50 g/mol
Exact Mass400.18
IUPAC Name(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid
SMILESCN(Cc1csc(C(C)(C)O)n1)C(=O)N[C@@H](CCN1CCOCC1)C(=O)O
InChIInChI=1S/C17H28N4O5S/c1-17(2,25)15-18-12(11-27-15)10-20(3)16(24)19-13(14(22)23)4-5-21-6-8-26-9-7-21/h11,13,25H,4-10H2,1-3H3,(H,19,24)(H,22,23)/t13-/m0/s1
InChIKeyNPMJDTQLIKEIBJ-ZDUSSCGKSA-N
XLogP0.69
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid?
The IUPAC name of (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid (CID 59414240) is (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid.
What is the SMILES notation for (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid?
The canonical SMILES for (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid is CN(Cc1csc(C(C)(C)O)n1)C(=O)N[C@@H](CCN1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid?
The InChIKey is NPMJDTQLIKEIBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O5S/c1-17(2,25)15-18-12(11-27-15)10-20(3)16(24)19-13(14(22)23)4-5-21-6-8-26-9-7-21/h11,13,25H,4-10H2,1-3H3,(H,19,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid?
(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid has a molecular weight of 400.50 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoic acid is sourced from PubChem (CID 59414240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).