2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid

C9H14N2O7 — CID 5122061

IUPAC2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
SMILESNC(CCC(=O)NC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O7/c10-4(8(15)16)1-2-6(12)11-5(9(17)18)3-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyJTJZAUVWVBUZAU-UHFFFAOYSA-N
MW262.22 g/mol
LogP-1.78
Rot. Bonds8

About 2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid

2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid (PubChem CID 5122061) has the molecular formula C9H14N2O7 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
PubChem CID5122061
Molecular FormulaC9H14N2O7
Molecular Weight262.22 g/mol
Exact Mass262.08
IUPAC Name2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
SMILESNC(CCC(=O)NC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O7/c10-4(8(15)16)1-2-6(12)11-5(9(17)18)3-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyJTJZAUVWVBUZAU-UHFFFAOYSA-N
XLogP-1.78
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-amino-5-oxohexanoyl)amino]butanedioic acid
CID 58892230
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 71728417
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid
CID 14210828
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231
(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 87663498

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid?
The IUPAC name of 2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid (CID 5122061) is 2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid?
The canonical SMILES for 2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid is NC(CCC(=O)NC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid?
The InChIKey is JTJZAUVWVBUZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O7/c10-4(8(15)16)1-2-6(12)11-5(9(17)18)3-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid?
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid has a molecular weight of 262.22 g/mol, XLogP of -1.78, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid is sourced from PubChem (CID 5122061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).