2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

C16H25N5O10 — CID 18234616

IUPAC2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H25N5O10/c1-6(17)13(27)19-7(2-3-11(23)24)14(28)20-8(4-10(18)22)15(29)21-9(16(30)31)5-12(25)26/h6-9H,2-5,17H2,1H3,(H2,18,22)(H,19,27)(H,20,28)(H,21,29)(H,23,24)(H,25,26)(H,30,31)
InChIKeyIOZQVIBFVSSSEC-UHFFFAOYSA-N
MW447.40 g/mol
LogP-3.91
Rot. Bonds14

About 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 18234616) has the molecular formula C16H25N5O10 and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
PubChem CID18234616
Molecular FormulaC16H25N5O10
Molecular Weight447.40 g/mol
Exact Mass447.16
IUPAC Name2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H25N5O10/c1-6(17)13(27)19-7(2-3-11(23)24)14(28)20-8(4-10(18)22)15(29)21-9(16(30)31)5-12(25)26/h6-9H,2-5,17H2,1H3,(H2,18,22)(H,19,27)(H,20,28)(H,21,29)(H,23,24)(H,25,26)(H,30,31)
InChIKeyIOZQVIBFVSSSEC-UHFFFAOYSA-N
XLogP-3.91
TPSA268.31 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 5-3.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18233439
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 145453522
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234627
5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234613
5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18235033
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18233679
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18235072
5-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18218348
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233579
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18745998
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18234016

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (CID 18234616) is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The InChIKey is IOZQVIBFVSSSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O10/c1-6(17)13(27)19-7(2-3-11(23)24)14(28)20-8(4-10(18)22)15(29)21-9(16(30)31)5-12(25)26/h6-9H,2-5,17H2,1H3,(H2,18,22)(H,19,27)(H,20,28)(H,21,29)(H,23,24)(H,25,26)(H,30,31).
What are the key properties of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 447.40 g/mol, XLogP of -3.91, 14 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-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18234616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).