2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid

C11H18N4O4 — CID 59883647

IUPAC2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid
SMILESC/C(N)=N\CCC[C@@H]1NC(=O)CN(CC(=O)O)C1=O
InChIInChI=1S/C11H18N4O4/c1-7(12)13-4-2-3-8-11(19)15(6-10(17)18)5-9(16)14-8/h8H,2-6H2,1H3,(H2,12,13)(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyJOMBKQNKSLXFNN-QMMMGPOBSA-N
MW270.29 g/mol
LogP-1.44
Rot. Bonds6

About 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid

2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid (PubChem CID 59883647) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid
PubChem CID59883647
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid
SMILESC/C(N)=N\CCC[C@@H]1NC(=O)CN(CC(=O)O)C1=O
InChIInChI=1S/C11H18N4O4/c1-7(12)13-4-2-3-8-11(19)15(6-10(17)18)5-9(16)14-8/h8H,2-6H2,1H3,(H2,12,13)(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyJOMBKQNKSLXFNN-QMMMGPOBSA-N
XLogP-1.44
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
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
Arg-Gly-Gly
CID 15660735
Lys-Arg-Ala
CID 52947954
(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 71718894
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic Acid
CID 5496531
H-Sar-Ala-Arg-OH
CID 73345491
Arginyl-leucyl-glycine
CID 54500367
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic Acid
CID 4198036
2-[[2-Amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 5074903
H-Gly-Gly-Arg-Ala-OH
CID 90996626
N-(N2-L-Alanyl-L-arginyl)glycine
CID 148559

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid (CID 59883647) is 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid is C/C(N)=N\CCC[C@@H]1NC(=O)CN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid?
The InChIKey is JOMBKQNKSLXFNN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-7(12)13-4-2-3-8-11(19)15(6-10(17)18)5-9(16)14-8/h8H,2-6H2,1H3,(H2,12,13)(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid?
2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid has a molecular weight of 270.29 g/mol, XLogP of -1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 59883647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).