(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

C17H27N3O4S — CID 120695778

IUPAC(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C17H27N3O4S/c1-10(2)6-12(15(23)24)20-14(22)8-18-13(21)7-11-9-25-16(19-11)17(3,4)5/h9-10,12H,6-8H2,1-5H3,(H,18,21)(H,20,22)(H,23,24)/t12-/m0/s1
InChIKeyRJRLJGYAMHTASC-LBPRGKRZSA-N
MW369.49 g/mol
LogP1.71
Rot. Bonds8

About (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695778) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695778
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C17H27N3O4S/c1-10(2)6-12(15(23)24)20-14(22)8-18-13(21)7-11-9-25-16(19-11)17(3,4)5/h9-10,12H,6-8H2,1-5H3,(H,18,21)(H,20,22)(H,23,24)/t12-/m0/s1
InChIKeyRJRLJGYAMHTASC-LBPRGKRZSA-N
XLogP1.71
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694889
2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 119224216
(2R)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-4-methylpentanoic acid
CID 120511468
(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694359
N-(3-aminobutyl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 119499665
(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194455
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119177607
(2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695414
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
5-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 119235347
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide
CID 119609013
2-benzyl-3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119234070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120695778) is (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)Cc1csc(C(C)(C)C)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is RJRLJGYAMHTASC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-10(2)6-12(15(23)24)20-14(22)8-18-13(21)7-11-9-25-16(19-11)17(3,4)5/h9-10,12H,6-8H2,1-5H3,(H,18,21)(H,20,22)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 369.49 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).