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

C18H30N4O11 — CID 18747417

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C18H30N4O11/c1-7(23)13(19)16(30)20-9(3-5-11(25)26)15(29)22-14(8(2)24)17(31)21-10(18(32)33)4-6-12(27)28/h7-10,13-14,23-24H,3-6,19H2,1-2H3,(H,20,30)(H,21,31)(H,22,29)(H,25,26)(H,27,28)(H,32,33)
InChIKeyMPAASZJIQVALBS-UHFFFAOYSA-N
MW478.46 g/mol
LogP-3.66
Rot. Bonds15

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 18747417) has the molecular formula C18H30N4O11 and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
PubChem CID18747417
Molecular FormulaC18H30N4O11
Molecular Weight478.46 g/mol
Exact Mass478.19
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C18H30N4O11/c1-7(23)13(19)16(30)20-9(3-5-11(25)26)15(29)22-14(8(2)24)17(31)21-10(18(32)33)4-6-12(27)28/h7-10,13-14,23-24H,3-6,19H2,1-2H3,(H,20,30)(H,21,31)(H,22,29)(H,25,26)(H,27,28)(H,32,33)
InChIKeyMPAASZJIQVALBS-UHFFFAOYSA-N
XLogP-3.66
TPSA265.68 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 5-3.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 19940563
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18747431
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 10129632
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19940568
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18747423
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18232522
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18747158
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18297901
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18746409
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18747397
(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 175735156
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18224284

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 18747417) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is CC(O)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The InChIKey is MPAASZJIQVALBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O11/c1-7(23)13(19)16(30)20-9(3-5-11(25)26)15(29)22-14(8(2)24)17(31)21-10(18(32)33)4-6-12(27)28/h7-10,13-14,23-24H,3-6,19H2,1-2H3,(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-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 478.46 g/mol, XLogP of -3.66, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18747417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).