(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid

C17H20N4O4 — CID 129467866

IUPAC(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
SMILESCc1cc(C(=O)N[C@@H](C(=O)O)[C@@H]2CCCOC2)ccc1-n1cncn1
InChIInChI=1S/C17H20N4O4/c1-11-7-12(4-5-14(11)21-10-18-9-19-21)16(22)20-15(17(23)24)13-3-2-6-25-8-13/h4-5,7,9-10,13,15H,2-3,6,8H2,1H3,(H,20,22)(H,23,24)/t13-,15-/m1/s1
InChIKeyLWSOAPLPIAMNGU-UKRRQHHQSA-N
MW344.37 g/mol
LogP1.19
Rot. Bonds5

About (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid

(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid (PubChem CID 129467866) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
PubChem CID129467866
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
SMILESCc1cc(C(=O)N[C@@H](C(=O)O)[C@@H]2CCCOC2)ccc1-n1cncn1
InChIInChI=1S/C17H20N4O4/c1-11-7-12(4-5-14(11)21-10-18-9-19-21)16(22)20-15(17(23)24)13-3-2-6-25-8-13/h4-5,7,9-10,13,15H,2-3,6,8H2,1H3,(H,20,22)(H,23,24)/t13-,15-/m1/s1
InChIKeyLWSOAPLPIAMNGU-UKRRQHHQSA-N
XLogP1.19
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid with MolForge

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Related Compounds

2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71991149
N-(2-amino-1-cyclohexylethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 119592179
2-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547937
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
CID 129467688
2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548176
2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548755
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119221375
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548194
(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
CID 119364166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid?
The IUPAC name of (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid (CID 129467866) is (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid.
What is the SMILES notation for (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid?
The canonical SMILES for (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid is Cc1cc(C(=O)N[C@@H](C(=O)O)[C@@H]2CCCOC2)ccc1-n1cncn1.
What is the InChIKey of (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid?
The InChIKey is LWSOAPLPIAMNGU-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11-7-12(4-5-14(11)21-10-18-9-19-21)16(22)20-15(17(23)24)13-3-2-6-25-8-13/h4-5,7,9-10,13,15H,2-3,6,8H2,1H3,(H,20,22)(H,23,24)/t13-,15-/m1/s1.
What are the key properties of (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid?
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid has a molecular weight of 344.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid is sourced from PubChem (CID 129467866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).