(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid

C20H30N2O11 — CID 157337806

IUPAC(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid
SMILESCC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C20H30N2O11/c1-10(2)18(30)21-12(4-7-16(26)27)14(23)9-11(3-6-15(24)25)19(31)22-13(20(32)33)5-8-17(28)29/h10-13H,3-9H2,1-2H3,(H,21,30)(H,22,31)(H,24,25)(H,26,27)(H,28,29)(H,32,33)/t11?,12-,13-/m0/s1
InChIKeyPJHCIXCICCLHIL-SPOOISQMSA-N
MW474.46 g/mol
LogP-0.13
Rot. Bonds17

About (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid

(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid (PubChem CID 157337806) has the molecular formula C20H30N2O11 and a molecular weight of 474.46 g/mol. Its IUPAC name is (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid.

Molecular Properties

Compound Name(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid
PubChem CID157337806
Molecular FormulaC20H30N2O11
Molecular Weight474.46 g/mol
Exact Mass474.18
IUPAC Name(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid
SMILESCC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C20H30N2O11/c1-10(2)18(30)21-12(4-7-16(26)27)14(23)9-11(3-6-15(24)25)19(31)22-13(20(32)33)5-8-17(28)29/h10-13H,3-9H2,1-2H3,(H,21,30)(H,22,31)(H,24,25)(H,26,27)(H,28,29)(H,32,33)/t11?,12-,13-/m0/s1
InChIKeyPJHCIXCICCLHIL-SPOOISQMSA-N
XLogP-0.13
TPSA224.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid
CID 176727519
(2R)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid;hydrochloride
CID 88754532
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18747158
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515
2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanedioic acid
CID 118551239
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 145453522
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18235072
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 145456412
5-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18218348
(2R)-2-acetamidopentanedioic acid
CID 161394708

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid?
The IUPAC name of (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid (CID 157337806) is (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid.
What is the SMILES notation for (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid?
The canonical SMILES for (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid is CC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid?
The InChIKey is PJHCIXCICCLHIL-SPOOISQMSA-N. The full InChI is InChI=1S/C20H30N2O11/c1-10(2)18(30)21-12(4-7-16(26)27)14(23)9-11(3-6-15(24)25)19(31)22-13(20(32)33)5-8-17(28)29/h10-13H,3-9H2,1-2H3,(H,21,30)(H,22,31)(H,24,25)(H,26,27)(H,28,29)(H,32,33)/t11?,12-,13-/m0/s1.
What are the key properties of (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid?
(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid has a molecular weight of 474.46 g/mol, XLogP of -0.13, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid is sourced from PubChem (CID 157337806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).