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

C11H20N4O3 — CID 59883648

IUPAC2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid
SMILESC/C(N)=N\CCC[C@@H]1NCCN(CC(=O)O)C1=O
InChIInChI=1S/C11H20N4O3/c1-8(12)13-4-2-3-9-11(18)15(6-5-14-9)7-10(16)17/h9,14H,2-7H2,1H3,(H2,12,13)(H,16,17)/t9-/m0/s1
InChIKeySLKIOAHXDLQZGH-VIFPVBQESA-N
MW256.31 g/mol
LogP-0.97
Rot. Bonds6

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

2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 59883648) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID59883648
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid
SMILESC/C(N)=N\CCC[C@@H]1NCCN(CC(=O)O)C1=O
InChIInChI=1S/C11H20N4O3/c1-8(12)13-4-2-3-9-11(18)15(6-5-14-9)7-10(16)17/h9,14H,2-7H2,1H3,(H2,12,13)(H,16,17)/t9-/m0/s1
InChIKeySLKIOAHXDLQZGH-VIFPVBQESA-N
XLogP-0.97
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 5-0.97
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
(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
H-Gly-Gly-Arg-Ala-OH
CID 90996626
N-(N2-L-Alanyl-L-arginyl)glycine
CID 148559
Glycine, glycyl-L-arginyl-
CID 7020045
Arg-Gly-Ala
CID 9814887
Arg-Arg-Gly
CID 10110760
Arg-Pro-Ala
CID 101118227

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid (CID 59883648) is 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid is C/C(N)=N\CCC[C@@H]1NCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is SLKIOAHXDLQZGH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N4O3/c1-8(12)13-4-2-3-9-11(18)15(6-5-14-9)7-10(16)17/h9,14H,2-7H2,1H3,(H2,12,13)(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 256.31 g/mol, XLogP of -0.97, 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-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 59883648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).