(3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid

C20H22N4O9 — CID 54741377

IUPAC(3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C
InChIInChI=1S/C20H22N4O9/c1-9(25)23-12(6-14(26)27)18(31)21-7-10-3-4-13-11(5-10)17(30)16(20(33)24(13)2)19(32)22-8-15(28)29/h3-5,12,30H,6-8H2,1-2H3,(H,21,31)(H,22,32)(H,23,25)(H,26,27)(H,28,29)/t12-/m0/s1
InChIKeyJOZOULMITAKRSR-LBPRGKRZSA-N
MW462.42 g/mol
LogP-1.35
Rot. Bonds9

About (3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid (PubChem CID 54741377) has the molecular formula C20H22N4O9 and a molecular weight of 462.42 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid
PubChem CID54741377
Molecular FormulaC20H22N4O9
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name(3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C
InChIInChI=1S/C20H22N4O9/c1-9(25)23-12(6-14(26)27)18(31)21-7-10-3-4-13-11(5-10)17(30)16(20(33)24(13)2)19(32)22-8-15(28)29/h3-5,12,30H,6-8H2,1-2H3,(H,21,31)(H,22,32)(H,23,25)(H,26,27)(H,28,29)/t12-/m0/s1
InChIKeyJOZOULMITAKRSR-LBPRGKRZSA-N
XLogP-1.35
TPSA204.13 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid (CID 54741377) is (3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C.
What is the InChIKey of (3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is JOZOULMITAKRSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N4O9/c1-9(25)23-12(6-14(26)27)18(31)21-7-10-3-4-13-11(5-10)17(30)16(20(33)24(13)2)19(32)22-8-15(28)29/h3-5,12,30H,6-8H2,1-2H3,(H,21,31)(H,22,32)(H,23,25)(H,26,27)(H,28,29)/t12-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 462.42 g/mol, XLogP of -1.35, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[3-(carboxymethylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinolin-6-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54741377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).