2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

C17H30N4O8 — CID 18238639

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C17H30N4O8/c1-4-8(2)13(17(28)29)21-15(26)10(5-6-12(23)24)19-16(27)11(7-22)20-14(25)9(3)18/h8-11,13,22H,4-7,18H2,1-3H3,(H,19,27)(H,20,25)(H,21,26)(H,23,24)(H,28,29)
InChIKeyBXVKXTNPWVRZRT-UHFFFAOYSA-N
MW418.45 g/mol
LogP-2.22
Rot. Bonds13

About 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18238639) has the molecular formula C17H30N4O8 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID18238639
Molecular FormulaC17H30N4O8
Molecular Weight418.45 g/mol
Exact Mass418.21
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C17H30N4O8/c1-4-8(2)13(17(28)29)21-15(26)10(5-6-12(23)24)19-16(27)11(7-22)20-14(25)9(3)18/h8-11,13,22H,4-7,18H2,1-3H3,(H,19,27)(H,20,25)(H,21,26)(H,23,24)(H,28,29)
InChIKeyBXVKXTNPWVRZRT-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 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

4-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18236269
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18293720
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18490746
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18479071
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18234817
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10235313
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18234764
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 175704678
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18237247
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18264513
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18247811
(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 145458048

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (CID 18238639) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is BXVKXTNPWVRZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O8/c1-4-8(2)13(17(28)29)21-15(26)10(5-6-12(23)24)19-16(27)11(7-22)20-14(25)9(3)18/h8-11,13,22H,4-7,18H2,1-3H3,(H,19,27)(H,20,25)(H,21,26)(H,23,24)(H,28,29).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic 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 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18238639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).