2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C19H31N5O11 — CID 18479087

IUPAC2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H31N5O11/c1-8(25)15(18(33)23-11(19(34)35)4-7-14(29)30)24-17(32)10(3-6-13(27)28)22-16(31)9(20)2-5-12(21)26/h8-11,15,25H,2-7,20H2,1H3,(H2,21,26)(H,22,31)(H,23,33)(H,24,32)(H,27,28)(H,29,30)(H,34,35)
InChIKeyTYDQZASIMPFRJW-UHFFFAOYSA-N
MW505.48 g/mol
LogP-3.77
Rot. Bonds17

About 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 18479087) has the molecular formula C19H31N5O11 and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
PubChem CID18479087
Molecular FormulaC19H31N5O11
Molecular Weight505.48 g/mol
Exact Mass505.20
IUPAC Name2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H31N5O11/c1-8(25)15(18(33)23-11(19(34)35)4-7-14(29)30)24-17(32)10(3-6-13(27)28)22-16(31)9(20)2-5-12(21)26/h8-11,15,25H,2-7,20H2,1H3,(H2,21,26)(H,22,31)(H,23,33)(H,24,32)(H,27,28)(H,29,30)(H,34,35)
InChIKeyTYDQZASIMPFRJW-UHFFFAOYSA-N
XLogP-3.77
TPSA288.54 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 5-3.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22699098
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18483480
5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22654399
5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479101
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699221
4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699201
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18484479
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18312563
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 19940563
4-amino-5-[[5-amino-1-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264912
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264775
(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 175937560

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 18479087) is 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The InChIKey is TYDQZASIMPFRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O11/c1-8(25)15(18(33)23-11(19(34)35)4-7-14(29)30)24-17(32)10(3-6-13(27)28)22-16(31)9(20)2-5-12(21)26/h8-11,15,25H,2-7,20H2,1H3,(H2,21,26)(H,22,31)(H,23,33)(H,24,32)(H,27,28)(H,29,30)(H,34,35).
What are the key properties of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 505.48 g/mol, XLogP of -3.77, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18479087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).