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

C18H28N4O12 — CID 22698681

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESNC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H28N4O12/c19-8(1-4-12(24)25)15(30)22-11(7-23)17(32)20-9(2-5-13(26)27)16(31)21-10(18(33)34)3-6-14(28)29/h8-11,23H,1-7,19H2,(H,20,32)(H,21,31)(H,22,30)(H,24,25)(H,26,27)(H,28,29)(H,33,34)
InChIKeyGDNANOFJNFICLD-UHFFFAOYSA-N
MW492.44 g/mol
LogP-3.56
Rot. Bonds17

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

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 22698681) has the molecular formula C18H28N4O12 and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
PubChem CID22698681
Molecular FormulaC18H28N4O12
Molecular Weight492.44 g/mol
Exact Mass492.17
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESNC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H28N4O12/c19-8(1-4-12(24)25)15(30)22-11(7-23)17(32)20-9(2-5-13(26)27)16(31)21-10(18(33)34)3-6-14(28)29/h8-11,23H,1-7,19H2,(H,20,32)(H,21,31)(H,22,30)(H,24,25)(H,26,27)(H,28,29)(H,33,34)
InChIKeyGDNANOFJNFICLD-UHFFFAOYSA-N
XLogP-3.56
TPSA282.75 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 5-3.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18482879
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479465
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18265140
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18220801
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18262759
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264739
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18260576
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264971
5-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478897
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264538
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18252554
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18479065

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 22698681) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The InChIKey is GDNANOFJNFICLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O12/c19-8(1-4-12(24)25)15(30)22-11(7-23)17(32)20-9(2-5-13(26)27)16(31)21-10(18(33)34)3-6-14(28)29/h8-11,23H,1-7,19H2,(H,20,32)(H,21,31)(H,22,30)(H,24,25)(H,26,27)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 492.44 g/mol, XLogP of -3.56, 17 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-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22698681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).