2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

C17H27N5O11 — CID 18745998

IUPAC2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H27N5O11/c1-6(23)13(19)16(31)21-8(4-10(18)24)15(30)20-7(2-3-11(25)26)14(29)22-9(17(32)33)5-12(27)28/h6-9,13,23H,2-5,19H2,1H3,(H2,18,24)(H,20,30)(H,21,31)(H,22,29)(H,25,26)(H,27,28)(H,32,33)
InChIKeyYYGZMJOSEWGIBA-UHFFFAOYSA-N
MW477.43 g/mol
LogP-4.55
Rot. Bonds15

About 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (PubChem CID 18745998) has the molecular formula C17H27N5O11 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
PubChem CID18745998
Molecular FormulaC17H27N5O11
Molecular Weight477.43 g/mol
Exact Mass477.17
IUPAC Name2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H27N5O11/c1-6(23)13(19)16(31)21-8(4-10(18)24)15(30)20-7(2-3-11(25)26)14(29)22-9(17(32)33)5-12(27)28/h6-9,13,23H,2-5,19H2,1H3,(H2,18,24)(H,20,30)(H,21,31)(H,22,29)(H,25,26)(H,27,28)(H,32,33)
InChIKeyYYGZMJOSEWGIBA-UHFFFAOYSA-N
XLogP-4.55
TPSA288.54 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 5-4.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18747195
5-[[5-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoic acid
CID 18747215
5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoic acid
CID 18747294
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18747158
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18749989
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18749195
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18234616
(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 175735307
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18747335
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18746409
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18745920
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18751126

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (CID 18745998) is 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is CC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The InChIKey is YYGZMJOSEWGIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O11/c1-6(23)13(19)16(31)21-8(4-10(18)24)15(30)20-7(2-3-11(25)26)14(29)22-9(17(32)33)5-12(27)28/h6-9,13,23H,2-5,19H2,1H3,(H2,18,24)(H,20,30)(H,21,31)(H,22,29)(H,25,26)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid has a molecular weight of 477.43 g/mol, XLogP of -4.55, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18745998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).