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

C18H22N4O4S — CID 120694359

IUPAC(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1csc(-c2cccnc2)n1)C(=O)O
InChIInChI=1S/C18H22N4O4S/c1-11(2)6-14(18(25)26)22-16(24)9-20-15(23)7-13-10-27-17(21-13)12-4-3-5-19-8-12/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,20,23)(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyQCQXOZIMELZJBW-AWEZNQCLSA-N
MW390.47 g/mol
LogP1.48
Rot. Bonds9

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

(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 120694359) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
PubChem CID120694359
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1csc(-c2cccnc2)n1)C(=O)O
InChIInChI=1S/C18H22N4O4S/c1-11(2)6-14(18(25)26)22-16(24)9-20-15(23)7-13-10-27-17(21-13)12-4-3-5-19-8-12/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,20,23)(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyQCQXOZIMELZJBW-AWEZNQCLSA-N
XLogP1.48
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-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-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694889
N-[2-oxo-2-(propylamino)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 86911127
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 29131429
3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 82032648
(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 92942450
N-(2-acetamidoethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 39084427
N-[2-(methylamino)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 119502386
(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695778
N-(pyridin-3-ylmethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 39084438
N-[1-(3-chlorophenyl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205987
N-[1-(3,4-difluorophenyl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51206133
(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol
CID 142371292

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid (CID 120694359) is (2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-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-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)Cc1csc(-c2cccnc2)n1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is QCQXOZIMELZJBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11(2)6-14(18(25)26)22-16(24)9-20-15(23)7-13-10-27-17(21-13)12-4-3-5-19-8-12/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,20,23)(H,22,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 390.47 g/mol, XLogP of 1.48, 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-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120694359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).