(2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid

C7H16N4O2 — CID 11286925

IUPAC(2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid
SMILESCCN/C(N)=N/CC[C@H](N)C(=O)O
InChIInChI=1S/C7H16N4O2/c1-2-10-7(9)11-4-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
InChIKeyXKTHQOBBLUEFOX-YFKPBYRVSA-N
MW188.23 g/mol
LogP-1.29
Rot. Bonds5

About (2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid

(2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid (PubChem CID 11286925) has the molecular formula C7H16N4O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid
PubChem CID11286925
Molecular FormulaC7H16N4O2
Molecular Weight188.23 g/mol
Exact Mass188.13
IUPAC Name(2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid
SMILESCCN/C(N)=N/CC[C@H](N)C(=O)O
InChIInChI=1S/C7H16N4O2/c1-2-10-7(9)11-4-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
InChIKeyXKTHQOBBLUEFOX-YFKPBYRVSA-N
XLogP-1.29
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-5-[[amino(ethylamino)methylidene]amino]pentanoic acid
CID 10798159
2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid
CID 73080078
2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid
CID 72815086
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
(2R)-2-amino-6-[bis(ethylamino)methylideneamino]hexanoic acid
CID 11042985
(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid
CID 135512453
3-[[amino(ethylamino)methylidene]amino]propanamide
CID 62361753
4-[[amino(ethylamino)methylidene]amino]butanamide
CID 62363745
(2S)-2-amino-5-[[amino-(2-methylhydrazinyl)methylidene]amino]pentanoic acid
CID 24801722
2-amino-5-(ethylamino)-5-oxopentanoic acid;hydrochloride
CID 73408744
(2S)-2-amino-5-[[amino-(sulfanylamino)methylidene]amino]pentanoic acid
CID 138712746
(2S)-2-amino-4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]butanoic acid
CID 11390594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid (CID 11286925) is (2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid is CCN/C(N)=N/CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid?
The InChIKey is XKTHQOBBLUEFOX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H16N4O2/c1-2-10-7(9)11-4-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid?
(2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid has a molecular weight of 188.23 g/mol, XLogP of -1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid is sourced from PubChem (CID 11286925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).