1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C18H32N4O6 — CID 18749106

IUPAC1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H32N4O6/c1-9(2)8-12(21-16(25)14(19)11(4)23)15(24)20-10(3)17(26)22-7-5-6-13(22)18(27)28/h9-14,23H,5-8,19H2,1-4H3,(H,20,24)(H,21,25)(H,27,28)
InChIKeyAYPJMHLVQWXNGI-UHFFFAOYSA-N
MW400.48 g/mol
LogP-1.19
Rot. Bonds9

About 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18749106) has the molecular formula C18H32N4O6 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18749106
Molecular FormulaC18H32N4O6
Molecular Weight400.48 g/mol
Exact Mass400.23
IUPAC Name1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H32N4O6/c1-9(2)8-12(21-16(25)14(19)11(4)23)15(24)20-10(3)17(26)22-7-5-6-13(22)18(27)28/h9-14,23H,5-8,19H2,1-4H3,(H,20,24)(H,21,25)(H,27,28)
InChIKeyAYPJMHLVQWXNGI-UHFFFAOYSA-N
XLogP-1.19
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18749384
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18749285
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19940471
(2S)-1-[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 46244976
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18236759
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 56960027
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18748106
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71368732
1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18224225
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 11684294
1-[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18224302
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10410104

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 18749106) is 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AYPJMHLVQWXNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O6/c1-9(2)8-12(21-16(25)14(19)11(4)23)15(24)20-10(3)17(26)22-7-5-6-13(22)18(27)28/h9-14,23H,5-8,19H2,1-4H3,(H,20,24)(H,21,25)(H,27,28).
What are the key properties of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of -1.19, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18749106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).