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

C17H30N4O6 — CID 18748106

IUPAC1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H30N4O6/c1-9(2)7-11(16(25)21-6-4-5-12(21)17(26)27)20-13(23)8-19-15(24)14(18)10(3)22/h9-12,14,22H,4-8,18H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)
InChIKeyXVBWMLRNRNVNNR-UHFFFAOYSA-N
MW386.45 g/mol
LogP-1.58
Rot. Bonds9

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

1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18748106) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18748106
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Name1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H30N4O6/c1-9(2)7-11(16(25)21-6-4-5-12(21)17(26)27)20-13(23)8-19-15(24)14(18)10(3)22/h9-12,14,22H,4-8,18H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)
InChIKeyXVBWMLRNRNVNNR-UHFFFAOYSA-N
XLogP-1.58
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 175967946
1-[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18749384
(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-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18748086
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18749106
1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18235671
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
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10011080
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10410104
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18750893
1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18224225

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18748106) is 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)CNC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XVBWMLRNRNVNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O6/c1-9(2)7-11(16(25)21-6-4-5-12(21)17(26)27)20-13(23)8-19-15(24)14(18)10(3)22/h9-12,14,22H,4-8,18H2,1-3H3,(H,19,24)(H,20,23)(H,26,27).
What are the key properties of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of -1.58, 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]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18748106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).