(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid

C18H24N2O4 — CID 119194338

IUPAC(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCC1Cc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-3-11(2)16(18(23)24)20-15(21)9-8-13-10-12-6-4-5-7-14(12)19-17(13)22/h4-7,11,13,16H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t11-,13?,16-/m0/s1
InChIKeyBOINSRYIXOCMDK-NXLBOVRGSA-N
MW332.40 g/mol
LogP2.19
Rot. Bonds7

About (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid (PubChem CID 119194338) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid
PubChem CID119194338
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCC1Cc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-3-11(2)16(18(23)24)20-15(21)9-8-13-10-12-6-4-5-7-14(12)19-17(13)22/h4-7,11,13,16H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t11-,13?,16-/m0/s1
InChIKeyBOINSRYIXOCMDK-NXLBOVRGSA-N
XLogP2.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid (CID 119194338) is (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)CCC1Cc2ccccc2NC1=O)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid?
The InChIKey is BOINSRYIXOCMDK-NXLBOVRGSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-11(2)16(18(23)24)20-15(21)9-8-13-10-12-6-4-5-7-14(12)19-17(13)22/h4-7,11,13,16H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t11-,13?,16-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119194338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).