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

C17H30N4O8 — CID 18250113

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

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

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18250113) has the molecular formula C17H30N4O8 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18250113
Molecular FormulaC17H30N4O8
Molecular Weight418.45 g/mol
Exact Mass418.21
IUPAC Name3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H30N4O8/c1-5-7(2)12(20-15(26)10(18)6-11(23)24)16(27)19-8(3)14(25)21-13(9(4)22)17(28)29/h7-10,12-13,22H,5-6,18H2,1-4H3,(H,19,27)(H,20,26)(H,21,25)(H,23,24)(H,28,29)
InChIKeyQZGJTCLHDRJXGR-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-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250433
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18253278
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250101
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18252958
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250104
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18488301
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 22703839
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 22652412
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250432
2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid
CID 18500620
2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18266036
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702651

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18250113) is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QZGJTCLHDRJXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O8/c1-5-7(2)12(20-15(26)10(18)6-11(23)24)16(27)19-8(3)14(25)21-13(9(4)22)17(28)29/h7-10,12-13,22H,5-6,18H2,1-4H3,(H,19,27)(H,20,26)(H,21,25)(H,23,24)(H,28,29).
What are the key properties of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18250113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).