2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

C13H24N4O6 — CID 18220889

IUPAC2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C13H24N4O6/c1-6(2)10(12(21)16-8(5-18)13(22)23)17-11(20)7(14)3-4-9(15)19/h6-8,10,18H,3-5,14H2,1-2H3,(H2,15,19)(H,16,21)(H,17,20)(H,22,23)
InChIKeyFITIQFSXXBKFFM-UHFFFAOYSA-N
MW332.36 g/mol
LogP-2.72
Rot. Bonds10

About 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18220889) has the molecular formula C13H24N4O6 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18220889
Molecular FormulaC13H24N4O6
Molecular Weight332.36 g/mol
Exact Mass332.17
IUPAC Name2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C13H24N4O6/c1-6(2)10(12(21)16-8(5-18)13(22)23)17-11(20)7(14)3-4-9(15)19/h6-8,10,18H,3-5,14H2,1-2H3,(H2,15,19)(H,16,21)(H,17,20)(H,22,23)
InChIKeyFITIQFSXXBKFFM-UHFFFAOYSA-N
XLogP-2.72
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.36
LogP ≤ 5-2.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18484669
4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484429
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18480752
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18483153
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 145457930
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22659792
3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254221
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18743486
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18483089
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18482349
4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18484396
4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700247

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (CID 18220889) is 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is CC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is FITIQFSXXBKFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O6/c1-6(2)10(12(21)16-8(5-18)13(22)23)17-11(20)7(14)3-4-9(15)19/h6-8,10,18H,3-5,14H2,1-2H3,(H2,15,19)(H,16,21)(H,17,20)(H,22,23).
What are the key properties of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 332.36 g/mol, XLogP of -2.72, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18220889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).