(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid

C9H16N4O2 — CID 135512453

IUPAC(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid
SMILESC#CCN/C(N)=N/CCC[C@H](N)C(=O)O
InChIInChI=1S/C9H16N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h1,7H,3-6,10H2,(H,14,15)(H3,11,12,13)/t7-/m0/s1
InChIKeyIAYULXZCALADJD-ZETCQYMHSA-N
MW212.25 g/mol
LogP-1.28
Rot. Bonds6

About (2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid

(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid (PubChem CID 135512453) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid
PubChem CID135512453
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid
SMILESC#CCN/C(N)=N/CCC[C@H](N)C(=O)O
InChIInChI=1S/C9H16N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h1,7H,3-6,10H2,(H,14,15)(H3,11,12,13)/t7-/m0/s1
InChIKeyIAYULXZCALADJD-ZETCQYMHSA-N
XLogP-1.28
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-5-[[amino(ethylamino)methylidene]amino]pentanoic acid
CID 10798159
(2S)-2-amino-5-[[amino-(2-methylhydrazinyl)methylidene]amino]pentanoic acid
CID 24801722
(2S)-2-amino-5-[[amino-(sulfanylamino)methylidene]amino]pentanoic acid
CID 138712746
2-amino-5-[[amino-(phosphorosoamino)methylidene]amino]pentanoic acid
CID 118548738
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102
(2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid
CID 11286925
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid (CID 135512453) is (2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid is C#CCN/C(N)=N/CCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid?
The InChIKey is IAYULXZCALADJD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h1,7H,3-6,10H2,(H,14,15)(H3,11,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid?
(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid has a molecular weight of 212.25 g/mol, XLogP of -1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid is sourced from PubChem (CID 135512453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).