2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid

C20H33N3O5S — CID 151321265

IUPAC2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCCC[C@H](NC(=O)[C@H](O)C(CC)CC)C(=O)N(C)c1nc(C(=O)O)c(C(C)C)s1
InChIInChI=1S/C20H33N3O5S/c1-7-10-13(21-17(25)15(24)12(8-2)9-3)18(26)23(6)20-22-14(19(27)28)16(29-20)11(4)5/h11-13,15,24H,7-10H2,1-6H3,(H,21,25)(H,27,28)/t13-,15+/m0/s1
InChIKeyOGMWUUFRNMEDJK-DZGCQCFKSA-N
MW427.57 g/mol
LogP3.01
Rot. Bonds11

About 2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid

2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 151321265) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
PubChem CID151321265
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC Name2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCCC[C@H](NC(=O)[C@H](O)C(CC)CC)C(=O)N(C)c1nc(C(=O)O)c(C(C)C)s1
InChIInChI=1S/C20H33N3O5S/c1-7-10-13(21-17(25)15(24)12(8-2)9-3)18(26)23(6)20-22-14(19(27)28)16(29-20)11(4)5/h11-13,15,24H,7-10H2,1-6H3,(H,21,25)(H,27,28)/t13-,15+/m0/s1
InChIKeyOGMWUUFRNMEDJK-DZGCQCFKSA-N
XLogP3.01
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid (CID 151321265) is 2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid is CCC[C@H](NC(=O)[C@H](O)C(CC)CC)C(=O)N(C)c1nc(C(=O)O)c(C(C)C)s1.
What is the InChIKey of 2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is OGMWUUFRNMEDJK-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-7-10-13(21-17(25)15(24)12(8-2)9-3)18(26)23(6)20-22-14(19(27)28)16(29-20)11(4)5/h11-13,15,24H,7-10H2,1-6H3,(H,21,25)(H,27,28)/t13-,15+/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 427.57 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2R)-3-ethyl-2-hydroxypentanoyl]amino]pentanoyl]-methylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 151321265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).