4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C17H30N4O8 — CID 18265426

IUPAC4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H30N4O8/c1-4-8(2)13(16(27)21-14(9(3)22)17(28)29)20-11(23)7-19-15(26)10(18)5-6-12(24)25/h8-10,13-14,22H,4-7,18H2,1-3H3,(H,19,26)(H,20,23)(H,21,27)(H,24,25)(H,28,29)
InChIKeyLXDTUFYWIRGGJC-UHFFFAOYSA-N
MW418.45 g/mol
LogP-2.22
Rot. Bonds13

About 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 18265426) has the molecular formula C17H30N4O8 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID18265426
Molecular FormulaC17H30N4O8
Molecular Weight418.45 g/mol
Exact Mass418.21
IUPAC Name4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H30N4O8/c1-4-8(2)13(16(27)21-14(9(3)22)17(28)29)20-11(23)7-19-15(26)10(18)5-6-12(24)25/h8-10,13-14,22H,4-7,18H2,1-3H3,(H,19,26)(H,20,23)(H,21,27)(H,24,25)(H,28,29)
InChIKeyLXDTUFYWIRGGJC-UHFFFAOYSA-N
XLogP-2.22
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 5-2.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-5-[[2-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265568
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22700320
4-amino-5-[[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265412
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263799
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18235686
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18480506
4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265465
4-amino-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266172
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22698725
(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 131738784
(4S)-4-amino-5-[[(2S)-1-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175716267
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22705408

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 18265426) is 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is LXDTUFYWIRGGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O8/c1-4-8(2)13(16(27)21-14(9(3)22)17(28)29)20-11(23)7-19-15(26)10(18)5-6-12(24)25/h8-10,13-14,22H,4-7,18H2,1-3H3,(H,19,26)(H,20,23)(H,21,27)(H,24,25)(H,28,29).
What are the key properties of 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 418.45 g/mol, XLogP of -2.22, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).