4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C21H36N4O9 — CID 18264659

IUPAC4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C21H36N4O9/c1-10(2)9-14(20(32)25-17(11(3)4)21(33)34)24-19(31)13(6-8-16(28)29)23-18(30)12(22)5-7-15(26)27/h10-14,17H,5-9,22H2,1-4H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34)
InChIKeyRFMPITBWESRDSJ-UHFFFAOYSA-N
MW488.54 g/mol
LogP-0.72
Rot. Bonds16

About 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18264659) has the molecular formula C21H36N4O9 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18264659
Molecular FormulaC21H36N4O9
Molecular Weight488.54 g/mol
Exact Mass488.25
IUPAC Name4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C21H36N4O9/c1-10(2)9-14(20(32)25-17(11(3)4)21(33)34)24-19(31)13(6-8-16(28)29)23-18(30)12(22)5-7-15(26)27/h10-14,17H,5-9,22H2,1-4H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34)
InChIKeyRFMPITBWESRDSJ-UHFFFAOYSA-N
XLogP-0.72
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 5-0.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263867
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175958851
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 145456420
5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18306386
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175912300
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175899248
(4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25062888
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 22704159
(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175767787
4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 18488799
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264655
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
CID 175763026

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18264659) is 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is RFMPITBWESRDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O9/c1-10(2)9-14(20(32)25-17(11(3)4)21(33)34)24-19(31)13(6-8-16(28)29)23-18(30)12(22)5-7-15(26)27/h10-14,17H,5-9,22H2,1-4H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34).
What are the key properties of 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 488.54 g/mol, XLogP of -0.72, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18264659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).