methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate

C18H20N2O3 — CID 31118479

IUPACmethyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(C)nc1)c1ccc(C)cc1
InChIInChI=1S/C18H20N2O3/c1-12-4-7-14(8-5-12)16(10-17(21)23-3)20-18(22)15-9-6-13(2)19-11-15/h4-9,11,16H,10H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyQVAUUSHKAVWWMM-INIZCTEOSA-N
MW312.37 g/mol
LogP2.73
Rot. Bonds5

About methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate

methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate (PubChem CID 31118479) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate
PubChem CID31118479
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(C)nc1)c1ccc(C)cc1
InChIInChI=1S/C18H20N2O3/c1-12-4-7-14(8-5-12)16(10-17(21)23-3)20-18(22)15-9-6-13(2)19-11-15/h4-9,11,16H,10H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyQVAUUSHKAVWWMM-INIZCTEOSA-N
XLogP2.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-methylphenyl)-3-[(6-pyrazol-1-ylpyridine-3-carbonyl)amino]propanoate
CID 55532033
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl (3R)-3-(4-methylphenyl)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]propanoate
CID 30043103
methyl (3R)-3-[(3-fluoro-4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 31861915
N-[(1S)-1-(4-ethoxyphenyl)-2-methoxyethyl]-6-methylpyridine-3-carboxamide
CID 124730066
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7045180
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
methyl 3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoate
CID 17439253
methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
CID 55775774
propan-2-yl (3S)-3-(4-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoate
CID 26069709
methyl 3-(ethylamino)-3-(6-methyl-3-pyridinyl)propanoate
CID 104823947

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate?
The IUPAC name of methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate (CID 31118479) is methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate is COC(=O)C[C@H](NC(=O)c1ccc(C)nc1)c1ccc(C)cc1.
What is the InChIKey of methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate?
The InChIKey is QVAUUSHKAVWWMM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-4-7-14(8-5-12)16(10-17(21)23-3)20-18(22)15-9-6-13(2)19-11-15/h4-9,11,16H,10H2,1-3H3,(H,20,22)/t16-/m0/s1.
What are the key properties of methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate?
methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate has a molecular weight of 312.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 31118479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).