(2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid

C16H19N3O5 — CID 119361846

IUPAC(2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(-c2nc(C(=O)N[C@@H](CC(C)C)C(=O)O)no2)c1
InChIInChI=1S/C16H19N3O5/c1-9(2)7-12(16(21)22)17-14(20)13-18-15(24-19-13)10-5-4-6-11(8-10)23-3/h4-6,8-9,12H,7H2,1-3H3,(H,17,20)(H,21,22)/t12-/m0/s1
InChIKeyYBCDACIXEKIKJD-LBPRGKRZSA-N
MW333.34 g/mol
LogP1.97
Rot. Bonds7

About (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119361846) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119361846
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(-c2nc(C(=O)N[C@@H](CC(C)C)C(=O)O)no2)c1
InChIInChI=1S/C16H19N3O5/c1-9(2)7-12(16(21)22)17-14(20)13-18-15(24-19-13)10-5-4-6-11(8-10)23-3/h4-6,8-9,12H,7H2,1-3H3,(H,17,20)(H,21,22)/t12-/m0/s1
InChIKeyYBCDACIXEKIKJD-LBPRGKRZSA-N
XLogP1.97
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119357622
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 29131429
(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61155162
4-methyl-2-[(3-phenyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 119188577
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 103804241
2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 43353303
(2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid
CID 119361787
(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115412933
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
2-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoic acid
CID 43353357
N-[1-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole-3-carboxamide
CID 83277541
1-[(2R)-butan-2-yl]-3-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888694

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid (CID 119361846) is (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid is COc1cccc(-c2nc(C(=O)N[C@@H](CC(C)C)C(=O)O)no2)c1.
What is the InChIKey of (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is YBCDACIXEKIKJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-9(2)7-12(16(21)22)17-14(20)13-18-15(24-19-13)10-5-4-6-11(8-10)23-3/h4-6,8-9,12H,7H2,1-3H3,(H,17,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 333.34 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).