2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid

C21H29N3O3S — CID 23962992

IUPAC2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid
SMILESCCN(Cc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1)c1nc(C)c(C)s1
InChIInChI=1S/C21H29N3O3S/c1-6-24(21-22-14(4)15(5)28-21)12-16-7-9-17(10-8-16)19(25)23-18(20(26)27)11-13(2)3/h7-10,13,18H,6,11-12H2,1-5H3,(H,23,25)(H,26,27)
InChIKeyPJVPNYQEMDGVSV-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.02
Rot. Bonds9

About 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid

2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 23962992) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid
PubChem CID23962992
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid
SMILESCCN(Cc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1)c1nc(C)c(C)s1
InChIInChI=1S/C21H29N3O3S/c1-6-24(21-22-14(4)15(5)28-21)12-16-7-9-17(10-8-16)19(25)23-18(20(26)27)11-13(2)3/h7-10,13,18H,6,11-12H2,1-5H3,(H,23,25)(H,26,27)
InChIKeyPJVPNYQEMDGVSV-UHFFFAOYSA-N
XLogP4.02
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23823594
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid
CID 23879712
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid
CID 11523815
(2R)-2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 110835406

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid (CID 23962992) is 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid is CCN(Cc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1)c1nc(C)c(C)s1.
What is the InChIKey of 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is PJVPNYQEMDGVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-6-24(21-22-14(4)15(5)28-21)12-16-7-9-17(10-8-16)19(25)23-18(20(26)27)11-13(2)3/h7-10,13,18H,6,11-12H2,1-5H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid?
2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 403.55 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23962992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).