(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid

C10H16N2O7 — CID 87289628

IUPAC(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
SMILESNC(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5?,6-/m0/s1
InChIKeyOWQDWQKWSLFFFR-GDVGLLTNSA-N
MW276.24 g/mol
LogP-1.39
Rot. Bonds9

About (2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid

(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid (PubChem CID 87289628) has the molecular formula C10H16N2O7 and a molecular weight of 276.24 g/mol. Its IUPAC name is (2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
PubChem CID87289628
Molecular FormulaC10H16N2O7
Molecular Weight276.24 g/mol
Exact Mass276.10
IUPAC Name(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
SMILESNC(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5?,6-/m0/s1
InChIKeyOWQDWQKWSLFFFR-GDVGLLTNSA-N
XLogP-1.39
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[[(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-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 91809514
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061
(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid
CID 87795061
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
(2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719861
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 24748338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid (CID 87289628) is (2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid is NC(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid?
The InChIKey is OWQDWQKWSLFFFR-GDVGLLTNSA-N. The full InChI is InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid?
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid has a molecular weight of 276.24 g/mol, XLogP of -1.39, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid is sourced from PubChem (CID 87289628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).