2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid

C12H22N4O3 — CID 59883643

IUPAC2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid
SMILESC/C(N)=N\CCC[C@H]1C(=O)N(CC(=O)O)CCN1C
InChIInChI=1S/C12H22N4O3/c1-9(13)14-5-3-4-10-12(19)16(8-11(17)18)7-6-15(10)2/h10H,3-8H2,1-2H3,(H2,13,14)(H,17,18)/t10-/m0/s1
InChIKeyXRTJTMXMQGTELU-JTQLQIEISA-N
MW270.33 g/mol
LogP-0.63
Rot. Bonds6

About 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid

2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid (PubChem CID 59883643) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid
PubChem CID59883643
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid
SMILESC/C(N)=N\CCC[C@H]1C(=O)N(CC(=O)O)CCN1C
InChIInChI=1S/C12H22N4O3/c1-9(13)14-5-3-4-10-12(19)16(8-11(17)18)7-6-15(10)2/h10H,3-8H2,1-2H3,(H2,13,14)(H,17,18)/t10-/m0/s1
InChIKeyXRTJTMXMQGTELU-JTQLQIEISA-N
XLogP-0.63
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Arginylalanine
CID 7020333
Arg-Gly
CID 142765
(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 71718894
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic Acid
CID 4198036
2-[[2-Amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 5074903
N-(N2-L-Alanyl-L-arginyl)glycine
CID 148559
Arg-Ala-Gly
CID 145453727
l-Arginyl-d-alanine
CID 129646348
Acetic acid;2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid
CID 333219
(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
CID 24897325
(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
CID 24897326
(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
CID 24897327

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid (CID 59883643) is 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid is C/C(N)=N\CCC[C@H]1C(=O)N(CC(=O)O)CCN1C.
What is the InChIKey of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is XRTJTMXMQGTELU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N4O3/c1-9(13)14-5-3-4-10-12(19)16(8-11(17)18)7-6-15(10)2/h10H,3-8H2,1-2H3,(H2,13,14)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 270.33 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 59883643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).