(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid

C17H21N3O4S2 — CID 120694889

IUPAC(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1csc(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C17H21N3O4S2/c1-10(2)6-12(17(23)24)20-15(22)8-18-14(21)7-11-9-26-16(19-11)13-4-3-5-25-13/h3-5,9-10,12H,6-8H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)/t12-/m0/s1
InChIKeyKFAUJHQYUIAYHC-LBPRGKRZSA-N
MW395.51 g/mol
LogP2.15
Rot. Bonds9

About (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 120694889) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
PubChem CID120694889
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1csc(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C17H21N3O4S2/c1-10(2)6-12(17(23)24)20-15(22)8-18-14(21)7-11-9-26-16(19-11)13-4-3-5-25-13/h3-5,9-10,12H,6-8H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)/t12-/m0/s1
InChIKeyKFAUJHQYUIAYHC-LBPRGKRZSA-N
XLogP2.15
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695454
(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694359
(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695778
2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 43170823
N-[(2R)-2-hydroxypropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 83032506
N-(5-methylhexan-2-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 18197973
2-hydroxy-4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 107832419
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 29131429
(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol
CID 142371292
N-(4-hydroxybutan-2-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 81048947
N-[2-(methylamino)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 119503651
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid (CID 120694889) is (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)Cc1csc(-c2cccs2)n1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is KFAUJHQYUIAYHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-10(2)6-12(17(23)24)20-15(22)8-18-14(21)7-11-9-26-16(19-11)13-4-3-5-25-13/h3-5,9-10,12H,6-8H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 395.51 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120694889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).