3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C17H30N4O8 — CID 18501818

IUPAC3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H30N4O8/c1-5-7(2)12(18)16(27)20-10(6-11(23)24)15(26)19-8(3)14(25)21-13(9(4)22)17(28)29/h7-10,12-13,22H,5-6,18H2,1-4H3,(H,19,26)(H,20,27)(H,21,25)(H,23,24)(H,28,29)
InChIKeyFQZHHPKNCYPFLS-UHFFFAOYSA-N
MW418.45 g/mol
LogP-2.23
Rot. Bonds12

About 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18501818) has the molecular formula C17H30N4O8 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18501818
Molecular FormulaC17H30N4O8
Molecular Weight418.45 g/mol
Exact Mass418.21
IUPAC Name3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H30N4O8/c1-5-7(2)12(18)16(27)20-10(6-11(23)24)15(26)19-8(3)14(25)21-13(9(4)22)17(28)29/h7-10,12-13,22H,5-6,18H2,1-4H3,(H,19,26)(H,20,27)(H,21,25)(H,23,24)(H,28,29)
InChIKeyFQZHHPKNCYPFLS-UHFFFAOYSA-N
XLogP-2.23
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 5-2.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid
CID 18500620
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18502122
2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18221654
2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18500653
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18502620
(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 53250222
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid
CID 18502605
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18746342
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18502258
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18295458
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18295067

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18501818) is 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is FQZHHPKNCYPFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O8/c1-5-7(2)12(18)16(27)20-10(6-11(23)24)15(26)19-8(3)14(25)21-13(9(4)22)17(28)29/h7-10,12-13,22H,5-6,18H2,1-4H3,(H,19,26)(H,20,27)(H,21,25)(H,23,24)(H,28,29).
What are the key properties of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 418.45 g/mol, XLogP of -2.23, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18501818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).