(2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid

C12H20N4O4S — CID 40649796

IUPAC(2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
SMILESCOCCn1cnnc1SCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H20N4O4S/c1-8(2)10(11(18)19)14-9(17)6-21-12-15-13-7-16(12)4-5-20-3/h7-8,10H,4-6H2,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1
InChIKeyJOGYPQJBOBMUFL-JTQLQIEISA-N
MW316.38 g/mol
LogP0.24
Rot. Bonds9

About (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 40649796) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
PubChem CID40649796
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name(2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
SMILESCOCCn1cnnc1SCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H20N4O4S/c1-8(2)10(11(18)19)14-9(17)6-21-12-15-13-7-16(12)4-5-20-3/h7-8,10H,4-6H2,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1
InChIKeyJOGYPQJBOBMUFL-JTQLQIEISA-N
XLogP0.24
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 4264509
2-[[2-[[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 4968516
methyl (2S,3S)-3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 8207937
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
CID 9114467
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 9114468
2-[[2-[[4-(3-Methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 16284535
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18140144
Methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 18202651
methyl (2S)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 40589792
methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 40589803
(2R)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 40649798
(2R)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 40712341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid (CID 40649796) is (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid is COCCn1cnnc1SCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is JOGYPQJBOBMUFL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-8(2)10(11(18)19)14-9(17)6-21-12-15-13-7-16(12)4-5-20-3/h7-8,10H,4-6H2,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 40649796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).