4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

C18H32N4O7 — CID 18488799

IUPAC4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C18H32N4O7/c1-9(2)7-12(20-13(23)8-19)17(27)21-11(5-6-14(24)25)16(26)22-15(10(3)4)18(28)29/h9-12,15H,5-8,19H2,1-4H3,(H,20,23)(H,21,27)(H,22,26)(H,24,25)(H,28,29)
InChIKeyXCBDFGKPKQLCKZ-UHFFFAOYSA-N
MW416.48 g/mol
LogP-0.95
Rot. Bonds13

About 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (PubChem CID 18488799) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
PubChem CID18488799
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C18H32N4O7/c1-9(2)7-12(20-13(23)8-19)17(27)21-11(5-6-14(24)25)16(26)22-15(10(3)4)18(28)29/h9-12,15H,5-8,19H2,1-4H3,(H,20,23)(H,21,27)(H,22,26)(H,24,25)(H,28,29)
InChIKeyXCBDFGKPKQLCKZ-UHFFFAOYSA-N
XLogP-0.95
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18487343
4-[(2-aminoacetyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18486813
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 46832258
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264659
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18486141
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18489678
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18490747
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 145456420
4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18492349
5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18306386
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487113
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263867

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (CID 18488799) is 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?
The InChIKey is XCBDFGKPKQLCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-9(2)7-12(20-13(23)8-19)17(27)21-11(5-6-14(24)25)16(26)22-15(10(3)4)18(28)29/h9-12,15H,5-8,19H2,1-4H3,(H,20,23)(H,21,27)(H,22,26)(H,24,25)(H,28,29).
What are the key properties of 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?
4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 416.48 g/mol, XLogP of -0.95, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18488799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).