(2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid

C18H24N4O3 — CID 74231750

IUPAC(2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid
SMILESCc1cccc(-n2nc(C3CCOCC3)nc2CC[C@H](N)C(=O)O)c1
InChIInChI=1S/C18H24N4O3/c1-12-3-2-4-14(11-12)22-16(6-5-15(19)18(23)24)20-17(21-22)13-7-9-25-10-8-13/h2-4,11,13,15H,5-10,19H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyKCAMSNABZMMXAZ-HNNXBMFYSA-N
MW344.42 g/mol
LogP1.81
Rot. Bonds6

About (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid

(2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid (PubChem CID 74231750) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid
PubChem CID74231750
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid
SMILESCc1cccc(-n2nc(C3CCOCC3)nc2CC[C@H](N)C(=O)O)c1
InChIInChI=1S/C18H24N4O3/c1-12-3-2-4-14(11-12)22-16(6-5-15(19)18(23)24)20-17(21-22)13-7-9-25-10-8-13/h2-4,11,13,15H,5-10,19H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyKCAMSNABZMMXAZ-HNNXBMFYSA-N
XLogP1.81
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid with MolForge

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Related Compounds

3-[3-(oxan-4-yl)-5-[(1S)-1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
CID 97453602
(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 23007958
4-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanamide
CID 50969925
2-amino-5-(3-methylphenyl)pentanoic acid
CID 69496067
N-[[2-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 46987299
4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine
CID 100818649
N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 50969979
(3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid
CID 131933132
1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 42692739
2-amino-N-(3-methylphenyl)-2-(oxan-4-yl)acetamide
CID 120782660
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 18124603
(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811843

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid (CID 74231750) is (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid is Cc1cccc(-n2nc(C3CCOCC3)nc2CC[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid?
The InChIKey is KCAMSNABZMMXAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-3-2-4-14(11-12)22-16(6-5-15(19)18(23)24)20-17(21-22)13-7-9-25-10-8-13/h2-4,11,13,15H,5-10,19H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid?
(2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid has a molecular weight of 344.42 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid is sourced from PubChem (CID 74231750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).