2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C13H22N6O8 — CID 22654928

IUPAC2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C13H22N6O8/c14-5(1-8(15)21)11(24)17-3-10(23)18-6(2-9(16)22)12(25)19-7(4-20)13(26)27/h5-7,20H,1-4,14H2,(H2,15,21)(H2,16,22)(H,17,24)(H,18,23)(H,19,25)(H,26,27)
InChIKeyMFVSBUGEYNZYBN-UHFFFAOYSA-N
MW390.35 g/mol
LogP-5.77
Rot. Bonds12

About 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 22654928) has the molecular formula C13H22N6O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID22654928
Molecular FormulaC13H22N6O8
Molecular Weight390.35 g/mol
Exact Mass390.15
IUPAC Name2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C13H22N6O8/c14-5(1-8(15)21)11(24)17-3-10(23)18-6(2-9(16)22)12(25)19-7(4-20)13(26)27/h5-7,20H,1-4,14H2,(H2,15,21)(H2,16,22)(H,17,24)(H,18,23)(H,19,25)(H,26,27)
InChIKeyMFVSBUGEYNZYBN-UHFFFAOYSA-N
XLogP-5.77
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 5-5.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22655007
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 22654917
(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87250169
4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 22653017
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18305140
2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18255438
3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18219508
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 22658207
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoic acid
CID 18479675
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
CID 22653015
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 22657420
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18311194

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 22654928) is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is NC(=O)CC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is MFVSBUGEYNZYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O8/c14-5(1-8(15)21)11(24)17-3-10(23)18-6(2-9(16)22)12(25)19-7(4-20)13(26)27/h5-7,20H,1-4,14H2,(H2,15,21)(H2,16,22)(H,17,24)(H,18,23)(H,19,25)(H,26,27).
What are the key properties of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 390.35 g/mol, XLogP of -5.77, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22654928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).