N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide

C16H20N4O3 — CID 119300729

IUPACN-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C16H20N4O3/c1-9(2)14(17)16(22)20-12-6-4-11(5-7-12)19-15(21)13-8-18-23-10(13)3/h4-9,14H,17H2,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyMAHGQOZEFFUJMX-AWEZNQCLSA-N
MW316.36 g/mol
LogP2.16
Rot. Bonds5

About N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide

N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 119300729) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID119300729
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C16H20N4O3/c1-9(2)14(17)16(22)20-12-6-4-11(5-7-12)19-15(21)13-8-18-23-10(13)3/h4-9,14H,17H2,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyMAHGQOZEFFUJMX-AWEZNQCLSA-N
XLogP2.16
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 19439747
N-(4-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 850525
N-[4-[(2-aminoacetyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 15871088
5-(113C)methyl-N-[4-(trifluoromethyl)phenyl]-(4,5-13C2)1,2-oxazole-4-carboxamide
CID 10869480
ethane;5-methyl-N-phenyl-1,2-oxazole-4-carboxamide;propane
CID 91575161
5-methyl-N-[4-(2-methylbutan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 19871639
propyl 4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoate
CID 43409696
N-(3-chloro-4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 64788102
3-ethyl-5-methyl-N-[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]phenyl]-1,2-oxazole-4-carboxamide
CID 51125656
5-methyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
CID 1477707
2-amino-N-(4-chlorophenyl)-3-methylbutanamide
CID 18994324
2-chloro-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 19439718

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 119300729) is N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)C)cc1.
What is the InChIKey of N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is MAHGQOZEFFUJMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9(2)14(17)16(22)20-12-6-4-11(5-7-12)19-15(21)13-8-18-23-10(13)3/h4-9,14H,17H2,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 119300729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).