(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid

C11H22N4O3 — CID 175056196

IUPAC(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid
SMILESCCCCC(=O)[C@](N)(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C11H22N4O3/c1-2-3-5-8(16)11(14,9(17)18)6-4-7-15-10(12)13/h2-7,14H2,1H3,(H,17,18)(H4,12,13,15)/t11-/m1/s1
InChIKeyOPUYNMXQBMUISF-LLVKDONJSA-N
MW258.32 g/mol
LogP-0.42
Rot. Bonds9

About (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid

(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid (PubChem CID 175056196) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid
PubChem CID175056196
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid
SMILESCCCCC(=O)[C@](N)(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C11H22N4O3/c1-2-3-5-8(16)11(14,9(17)18)6-4-7-15-10(12)13/h2-7,14H2,1H3,(H,17,18)(H4,12,13,15)/t11-/m1/s1
InChIKeyOPUYNMXQBMUISF-LLVKDONJSA-N
XLogP-0.42
TPSA144.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid
CID 149437110
(2S)-2-amino-5-(diaminomethylideneamino)-2-ethylpentanoic acid
CID 144859243
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid
CID 19421297
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960
oxalic acid;2-tetradecylguanidine
CID 88685065
2-butylguanidine;octadecanoic acid
CID 158758420
2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid
CID 172565564
2-amino-2-[3-(ethylamino)-3-oxopropyl]-3-oxooctanoic acid
CID 151236930
2-amino-2-octanoylbutanedioic acid
CID 154684693
2-(6-oxohenicosyl)guanidine
CID 163454706

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid?
The IUPAC name of (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid (CID 175056196) is (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid.
What is the SMILES notation for (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid?
The canonical SMILES for (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid is CCCCC(=O)[C@](N)(CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid?
The InChIKey is OPUYNMXQBMUISF-LLVKDONJSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-2-3-5-8(16)11(14,9(17)18)6-4-7-15-10(12)13/h2-7,14H2,1H3,(H,17,18)(H4,12,13,15)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid?
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.42, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid is sourced from PubChem (CID 175056196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).