3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid

C17H22N2O3 — CID 122572631

IUPAC3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid
SMILESCc1[nH]c2ccccc2c(=O)c1CCC(C)NCCC(=O)O
InChIInChI=1S/C17H22N2O3/c1-11(18-10-9-16(20)21)7-8-13-12(2)19-15-6-4-3-5-14(15)17(13)22/h3-6,11,18H,7-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyFGXOMSFBJFJCHA-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.22
Rot. Bonds7

About 3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid

3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid (PubChem CID 122572631) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid
PubChem CID122572631
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid
SMILESCc1[nH]c2ccccc2c(=O)c1CCC(C)NCCC(=O)O
InChIInChI=1S/C17H22N2O3/c1-11(18-10-9-16(20)21)7-8-13-12(2)19-15-6-4-3-5-14(15)17(13)22/h3-6,11,18H,7-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyFGXOMSFBJFJCHA-UHFFFAOYSA-N
XLogP2.22
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-propyl-1H-quinolin-4-one
CID 826058
5-[(2-methyl-1H-indole-3-carbonyl)amino]hexanoic acid
CID 82845531
3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid
CID 98017040
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one
CID 137210284
3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682281
3-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682279
4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058874
3-methyl-8-[3-(2-methyl-4-oxo-1H-quinolin-3-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 46977608
ethyl 2-(2-methyl-4-oxo-1H-quinolin-3-yl)acetate
CID 70807104

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid?
The IUPAC name of 3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid (CID 122572631) is 3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid is Cc1[nH]c2ccccc2c(=O)c1CCC(C)NCCC(=O)O.
What is the InChIKey of 3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid?
The InChIKey is FGXOMSFBJFJCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(18-10-9-16(20)21)7-8-13-12(2)19-15-6-4-3-5-14(15)17(13)22/h3-6,11,18H,7-10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid?
3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)butan-2-ylamino]propanoic acid is sourced from PubChem (CID 122572631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).