(2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid

C18H24N2O5 — CID 119193879

IUPAC(2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O)C(=O)O
InChIInChI=1S/C18H24N2O5/c1-5-9(2)14(17(24)25)20-16(23)11-6-10-12(19-15(11)22)7-18(3,4)8-13(10)21/h6,9,14H,5,7-8H2,1-4H3,(H,19,22)(H,20,23)(H,24,25)/t9-,14-/m0/s1
InChIKeyHNKQEFMQEWVUGZ-XPTSAGLGSA-N
MW348.40 g/mol
LogP1.76
Rot. Bonds5

About (2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 119193879) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid
PubChem CID119193879
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O)C(=O)O
InChIInChI=1S/C18H24N2O5/c1-5-9(2)14(17(24)25)20-16(23)11-6-10-12(19-15(11)22)7-18(3,4)8-13(10)21/h6,9,14H,5,7-8H2,1-4H3,(H,19,22)(H,20,23)(H,24,25)/t9-,14-/m0/s1
InChIKeyHNKQEFMQEWVUGZ-XPTSAGLGSA-N
XLogP1.76
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid (CID 119193879) is (2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is HNKQEFMQEWVUGZ-XPTSAGLGSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-5-9(2)14(17(24)25)20-16(23)11-6-10-12(19-15(11)22)7-18(3,4)8-13(10)21/h6,9,14H,5,7-8H2,1-4H3,(H,19,22)(H,20,23)(H,24,25)/t9-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 348.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 119193879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).