1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

C14H24N4O7 — CID 18490970

IUPAC1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(O)C(NC(=O)C(CO)NC(=O)CN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H24N4O7/c1-7(20)11(13(23)18-4-2-3-9(18)14(24)25)17-12(22)8(6-19)16-10(21)5-15/h7-9,11,19-20H,2-6,15H2,1H3,(H,16,21)(H,17,22)(H,24,25)
InChIKeyCJWAFZVXMRIWGX-UHFFFAOYSA-N
MW360.37 g/mol
LogP-3.64
Rot. Bonds8

About 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18490970) has the molecular formula C14H24N4O7 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18490970
Molecular FormulaC14H24N4O7
Molecular Weight360.37 g/mol
Exact Mass360.16
IUPAC Name1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(O)C(NC(=O)C(CO)NC(=O)CN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H24N4O7/c1-7(20)11(13(23)18-4-2-3-9(18)14(24)25)17-12(22)8(6-19)16-10(21)5-15/h7-9,11,19-20H,2-6,15H2,1H3,(H,16,21)(H,17,22)(H,24,25)
InChIKeyCJWAFZVXMRIWGX-UHFFFAOYSA-N
XLogP-3.64
TPSA182.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 5-3.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18485870
1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18491368
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18492564
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18485056
1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18491130
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18743494
(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11627472
(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
CID 175780642
(2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 175861709
(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
(2R)-1-[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456526
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (CID 18490970) is 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is CC(O)C(NC(=O)C(CO)NC(=O)CN)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CJWAFZVXMRIWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O7/c1-7(20)11(13(23)18-4-2-3-9(18)14(24)25)17-12(22)8(6-19)16-10(21)5-15/h7-9,11,19-20H,2-6,15H2,1H3,(H,16,21)(H,17,22)(H,24,25).
What are the key properties of 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of -3.64, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18490970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).