2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C20H37N5O7 — CID 22658669

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O
InChIInChI=1S/C20H37N5O7/c1-9(2)6-13(18(29)24-14(20(31)32)7-10(3)4)23-19(30)16(11(5)26)25-17(28)12(21)8-15(22)27/h9-14,16,26H,6-8,21H2,1-5H3,(H2,22,27)(H,23,30)(H,24,29)(H,25,28)(H,31,32)
InChIKeyCIORMZQKMUNXQV-UHFFFAOYSA-N
MW459.54 g/mol
LogP-1.80
Rot. Bonds14

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 22658669) has the molecular formula C20H37N5O7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID22658669
Molecular FormulaC20H37N5O7
Molecular Weight459.54 g/mol
Exact Mass459.27
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O
InChIInChI=1S/C20H37N5O7/c1-9(2)6-13(18(29)24-14(20(31)32)7-10(3)4)23-19(30)16(11(5)26)25-17(28)12(21)8-15(22)27/h9-14,16,26H,6-8,21H2,1-5H3,(H2,22,27)(H,23,30)(H,24,29)(H,25,28)(H,31,32)
InChIKeyCIORMZQKMUNXQV-UHFFFAOYSA-N
XLogP-1.80
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 5-1.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 145454266
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22658509
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22656393
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 22658663
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 145454172
4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18222257
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18741429
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18246497
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22656402
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 22703579
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18253095
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250830

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 22658669) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is CIORMZQKMUNXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7/c1-9(2)6-13(18(29)24-14(20(31)32)7-10(3)4)23-19(30)16(11(5)26)25-17(28)12(21)8-15(22)27/h9-14,16,26H,6-8,21H2,1-5H3,(H2,22,27)(H,23,30)(H,24,29)(H,25,28)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 459.54 g/mol, XLogP of -1.80, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22658669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).