(2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C13H20N4O4S — CID 120694717

IUPAC(2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCCc1nnsc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H20N4O4S/c1-4-8-11(22-17-16-8)12(19)14-6-10(18)15-9(13(20)21)5-7(2)3/h7,9H,4-6H2,1-3H3,(H,14,19)(H,15,18)(H,20,21)/t9-/m0/s1
InChIKeyGRZYWSSHLAAMOX-VIFPVBQESA-N
MW328.39 g/mol
LogP0.45
Rot. Bonds8

About (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694717) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694717
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name(2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCCc1nnsc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H20N4O4S/c1-4-8-11(22-17-16-8)12(19)14-6-10(18)15-9(13(20)21)5-7(2)3/h7,9H,4-6H2,1-3H3,(H,14,19)(H,15,18)(H,20,21)/t9-/m0/s1
InChIKeyGRZYWSSHLAAMOX-VIFPVBQESA-N
XLogP0.45
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[2-(thiadiazole-5-carbonylamino)acetyl]amino]pentanoic acid
CID 120695799
(2S)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-hydroxypropanoic acid
CID 65206273
(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695115
5-[(4-ethylthiadiazole-5-carbonyl)amino]-2-methylpentanoic acid
CID 113440692
(2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823345
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695671
4-methyl-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]pentanoic acid
CID 65206855
4-ethyl-N-[2-(2-methylpropanoylamino)ethyl]thiadiazole-5-carboxamide
CID 24515338
(2S)-4-methyl-2-[[2-[(1-propylpyrazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695177
(2S)-4-methyl-2-[[2-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695141
(2S)-4-methyl-2-[[2-[(3-methylpyridine-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695622
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120694717) is (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is CCc1nnsc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is GRZYWSSHLAAMOX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-4-8-11(22-17-16-8)12(19)14-6-10(18)15-9(13(20)21)5-7(2)3/h7,9H,4-6H2,1-3H3,(H,14,19)(H,15,18)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 328.39 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-ethylthiadiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).