(2S)-2-(4-carboxybutanoylamino)butanedioic acid

C9H13NO7 — CID 87693716

IUPAC(2S)-2-(4-carboxybutanoylamino)butanedioic acid
SMILESO=C(O)CCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H13NO7/c11-6(2-1-3-7(12)13)10-5(9(16)17)4-8(14)15/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeySLWTZAMGLJHWDB-YFKPBYRVSA-N
MW247.20 g/mol
LogP-0.71
Rot. Bonds8

About (2S)-2-(4-carboxybutanoylamino)butanedioic acid

(2S)-2-(4-carboxybutanoylamino)butanedioic acid (PubChem CID 87693716) has the molecular formula C9H13NO7 and a molecular weight of 247.20 g/mol. Its IUPAC name is (2S)-2-(4-carboxybutanoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(4-carboxybutanoylamino)butanedioic acid
PubChem CID87693716
Molecular FormulaC9H13NO7
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Name(2S)-2-(4-carboxybutanoylamino)butanedioic acid
SMILESO=C(O)CCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H13NO7/c11-6(2-1-3-7(12)13)10-5(9(16)17)4-8(14)15/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeySLWTZAMGLJHWDB-YFKPBYRVSA-N
XLogP-0.71
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
(Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid
CID 137427814
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
2-(butanoylamino)butanedioic acid;zinc
CID 174973870
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
CID 134130455
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
sodium;2-(butanoylamino)butanedioic acid;hydride
CID 174974631
2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid
CID 89058879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-carboxybutanoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(4-carboxybutanoylamino)butanedioic acid (CID 87693716) is (2S)-2-(4-carboxybutanoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(4-carboxybutanoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(4-carboxybutanoylamino)butanedioic acid is O=C(O)CCCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(4-carboxybutanoylamino)butanedioic acid?
The InChIKey is SLWTZAMGLJHWDB-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13NO7/c11-6(2-1-3-7(12)13)10-5(9(16)17)4-8(14)15/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-2-(4-carboxybutanoylamino)butanedioic acid?
(2S)-2-(4-carboxybutanoylamino)butanedioic acid has a molecular weight of 247.20 g/mol, XLogP of -0.71, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-carboxybutanoylamino)butanedioic acid is sourced from PubChem (CID 87693716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).