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

C20H37N5O7 — CID 18501731

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

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

2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18501731) has the molecular formula C20H37N5O7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID18501731
Molecular FormulaC20H37N5O7
Molecular Weight459.54 g/mol
Exact Mass459.27
IUPAC Name2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)CC)C(C)O
InChIInChI=1S/C20H37N5O7/c1-6-9(3)14(22)18(29)23-12(8-13(21)27)17(28)25-16(11(5)26)19(30)24-15(20(31)32)10(4)7-2/h9-12,14-16,26H,6-8,22H2,1-5H3,(H2,21,27)(H,23,29)(H,24,30)(H,25,28)(H,31,32)
InChIKeyYEZWVELBDHALAB-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-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 19940506
2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18221654
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18746091
(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 10190712
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18247632
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18746342
2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18500653
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18502524
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18297925
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18295458
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18502258
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 141171747

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (CID 18501731) is 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)CC)C(C)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is YEZWVELBDHALAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7/c1-6-9(3)14(22)18(29)23-12(8-13(21)27)17(28)25-16(11(5)26)19(30)24-15(20(31)32)10(4)7-2/h9-12,14-16,26H,6-8,22H2,1-5H3,(H2,21,27)(H,23,29)(H,24,30)(H,25,28)(H,31,32).
What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-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-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18501731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).