2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid

C14H22N2O8 — CID 140657577

IUPAC2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
SMILESCC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H22N2O8/c1-7(2)12(21)15-8(3-5-10(17)18)13(22)16-9(14(23)24)4-6-11(19)20/h7-9H,3-6H2,1-2H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)(H,23,24)
InChIKeyWHLNLWIBKJCNAJ-UHFFFAOYSA-N
MW346.34 g/mol
LogP-0.57
Rot. Bonds11

About 2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid

2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid (PubChem CID 140657577) has the molecular formula C14H22N2O8 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
PubChem CID140657577
Molecular FormulaC14H22N2O8
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
SMILESCC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H22N2O8/c1-7(2)12(21)15-8(3-5-10(17)18)13(22)16-9(14(23)24)4-6-11(19)20/h7-9H,3-6H2,1-2H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)(H,23,24)
InChIKeyWHLNLWIBKJCNAJ-UHFFFAOYSA-N
XLogP-0.57
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid
CID 157337806
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid
CID 176727519
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-[[(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-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-(propanoylamino)butanoyl]amino]-5,5-dihydroxypentanoyl]amino]butanoyl]amino]-5,5-dihydroxypentanoic acid
CID 155324966
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175912300
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175899248
2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanedioic acid
CID 118551239

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid (CID 140657577) is 2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid is CC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid?
The InChIKey is WHLNLWIBKJCNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O8/c1-7(2)12(21)15-8(3-5-10(17)18)13(22)16-9(14(23)24)4-6-11(19)20/h7-9H,3-6H2,1-2H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)(H,23,24).
What are the key properties of 2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid?
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid has a molecular weight of 346.34 g/mol, XLogP of -0.57, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 140657577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).