2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid

C17H31N5O8 — CID 18300391

IUPAC2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H31N5O8/c1-7(2)4-9(18)14(26)21-11(6-23)16(28)20-10(5-12(19)25)15(27)22-13(8(3)24)17(29)30/h7-11,13,23-24H,4-6,18H2,1-3H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)(H,29,30)
InChIKeyLUDASQJZAPLSIH-UHFFFAOYSA-N
MW433.46 g/mol
LogP-3.85
Rot. Bonds13

About 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18300391) has the molecular formula C17H31N5O8 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18300391
Molecular FormulaC17H31N5O8
Molecular Weight433.46 g/mol
Exact Mass433.22
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H31N5O8/c1-7(2)4-9(18)14(26)21-11(6-23)16(28)20-10(5-12(19)25)15(27)22-13(8(3)24)17(29)30/h7-11,13,23-24H,4-6,18H2,1-3H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)(H,29,30)
InChIKeyLUDASQJZAPLSIH-UHFFFAOYSA-N
XLogP-3.85
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 5-3.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 22703579
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 145456519
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 22652931
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18300385
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18477881
3-amino-4-[[1-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247759
5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654389
4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18222257
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18300808
4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653351
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22706335
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18300379

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid (CID 18300391) is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid is CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is LUDASQJZAPLSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O8/c1-7(2)4-9(18)14(26)21-11(6-23)16(28)20-10(5-12(19)25)15(27)22-13(8(3)24)17(29)30/h7-11,13,23-24H,4-6,18H2,1-3H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)(H,29,30).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 433.46 g/mol, XLogP of -3.85, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18300391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).