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

C13H22N6O7 — CID 22653015

IUPAC2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C13H22N6O7/c1-5(13(25)26)18-10(22)4-17-12(24)7(3-9(16)21)19-11(23)6(14)2-8(15)20/h5-7H,2-4,14H2,1H3,(H2,15,20)(H2,16,21)(H,17,24)(H,18,22)(H,19,23)(H,25,26)
InChIKeySIWNYYCPZOORIR-UHFFFAOYSA-N
MW374.35 g/mol
LogP-4.75
Rot. Bonds11

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

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 22653015) has the molecular formula C13H22N6O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
PubChem CID22653015
Molecular FormulaC13H22N6O7
Molecular Weight374.35 g/mol
Exact Mass374.15
IUPAC Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C13H22N6O7/c1-5(13(25)26)18-10(22)4-17-12(24)7(3-9(16)21)19-11(23)6(14)2-8(15)20/h5-7H,2-4,14H2,1H3,(H2,15,20)(H2,16,21)(H,17,24)(H,18,22)(H,19,23)(H,25,26)
InChIKeySIWNYYCPZOORIR-UHFFFAOYSA-N
XLogP-4.75
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 5-4.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 22657005
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 22652915
3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249039
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22653024
4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653335
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 22654928
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetic acid
CID 18219014
3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247447
4-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653419
2-amino-N-[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
CID 20833007

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid (CID 22653015) is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid is CC(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is SIWNYYCPZOORIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O7/c1-5(13(25)26)18-10(22)4-17-12(24)7(3-9(16)21)19-11(23)6(14)2-8(15)20/h5-7H,2-4,14H2,1H3,(H2,15,20)(H2,16,21)(H,17,24)(H,18,22)(H,19,23)(H,25,26).
What are the key properties of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid?
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 374.35 g/mol, XLogP of -4.75, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 22653015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).