2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid

C11H16N2O8 — CID 11989787

IUPAC2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid
SMILESCC(=O)N(C(=O)C(N)CC(=O)O)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H16N2O8/c1-5(14)13(10(19)6(12)4-9(17)18)7(11(20)21)2-3-8(15)16/h6-7H,2-4,12H2,1H3,(H,15,16)(H,17,18)(H,20,21)
InChIKeyUBNVHOHEXYIHKG-UHFFFAOYSA-N
MW304.26 g/mol
LogP-1.52
Rot. Bonds8

About 2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid

2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid (PubChem CID 11989787) has the molecular formula C11H16N2O8 and a molecular weight of 304.26 g/mol. Its IUPAC name is 2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid
PubChem CID11989787
Molecular FormulaC11H16N2O8
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid
SMILESCC(=O)N(C(=O)C(N)CC(=O)O)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H16N2O8/c1-5(14)13(10(19)6(12)4-9(17)18)7(11(20)21)2-3-8(15)16/h6-7H,2-4,12H2,1H3,(H,15,16)(H,17,18)(H,20,21)
InChIKeyUBNVHOHEXYIHKG-UHFFFAOYSA-N
XLogP-1.52
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid
CID 175868067
5-amino-2-[(2-aminoacetyl)-(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid
CID 88729718
2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid
CID 175480965
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
CID 175964949
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
2-aminobutanedioic acid;2-aminopentanedioic acid;2-aminopropanoic acid
CID 175609716
(4R)-5-amino-4-[2-aminobutanoyl(propanoyl)amino]-5-oxopentanoic acid
CID 18605764
(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid
CID 122459715
(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid
CID 57114411
2-aminoacetic acid;2-aminobutanedioic acid;2-aminopentanedioic acid
CID 88786935
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid?
The IUPAC name of 2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid (CID 11989787) is 2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid is CC(=O)N(C(=O)C(N)CC(=O)O)C(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid?
The InChIKey is UBNVHOHEXYIHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O8/c1-5(14)13(10(19)6(12)4-9(17)18)7(11(20)21)2-3-8(15)16/h6-7H,2-4,12H2,1H3,(H,15,16)(H,17,18)(H,20,21).
What are the key properties of 2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid?
2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid has a molecular weight of 304.26 g/mol, XLogP of -1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid is sourced from PubChem (CID 11989787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).