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

C18H31N5O9 — CID 22656393

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C18H31N5O9/c1-7(2)4-10(21-15(28)9(19)5-12(20)25)16(29)23-14(8(3)24)17(30)22-11(18(31)32)6-13(26)27/h7-11,14,24H,4-6,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32)
InChIKeyUIJDBRJVZCEERI-UHFFFAOYSA-N
MW461.47 g/mol
LogP-3.37
Rot. Bonds14

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 22656393) has the molecular formula C18H31N5O9 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
PubChem CID22656393
Molecular FormulaC18H31N5O9
Molecular Weight461.47 g/mol
Exact Mass461.21
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C18H31N5O9/c1-7(2)4-10(21-15(28)9(19)5-12(20)25)16(29)23-14(8(3)24)17(30)22-11(18(31)32)6-13(26)27/h7-11,14,24H,4-6,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32)
InChIKeyUIJDBRJVZCEERI-UHFFFAOYSA-N
XLogP-3.37
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 5-3.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22658669
(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 145454266
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22653598
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]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 22658663
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18300795
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-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18741430
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18252951
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22652399
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]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 22656393) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is CC(C)CC(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The InChIKey is UIJDBRJVZCEERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O9/c1-7(2)4-10(21-15(28)9(19)5-12(20)25)16(29)23-14(8(3)24)17(30)22-11(18(31)32)6-13(26)27/h7-11,14,24H,4-6,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 461.47 g/mol, XLogP of -3.37, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 22656393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).