(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid

C9H21N5O4S — CID 87534543

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)O.N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H14N4O2.C3H7NO2S/c7-4(5(11)12)2-1-3-10-6(8)9;4-2(1-7)3(5)6/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2,7H,1,4H2,(H,5,6)/t4-;2-/m00/s1
InChIKeyAPYZGXYHYSFUDF-ZBRNBAAYSA-N
MW295.37 g/mol
LogP-2.22
Rot. Bonds7

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid (PubChem CID 87534543) has the molecular formula C9H21N5O4S and a molecular weight of 295.37 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
PubChem CID87534543
Molecular FormulaC9H21N5O4S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)O.N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H14N4O2.C3H7NO2S/c7-4(5(11)12)2-1-3-10-6(8)9;4-2(1-7)3(5)6/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2,7H,1,4H2,(H,5,6)/t4-;2-/m00/s1
InChIKeyAPYZGXYHYSFUDF-ZBRNBAAYSA-N
XLogP-2.22
TPSA191.04 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.37
LogP ≤ 5-2.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(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
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
CID 141048538
CID 141048538
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337
calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride
CID 174862078
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethane-1,2-diol
CID 155169115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid (CID 87534543) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid is NC(N)=NCCC[C@H](N)C(=O)O.N[C@@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The InChIKey is APYZGXYHYSFUDF-ZBRNBAAYSA-N. The full InChI is InChI=1S/C6H14N4O2.C3H7NO2S/c7-4(5(11)12)2-1-3-10-6(8)9;4-2(1-7)3(5)6/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2,7H,1,4H2,(H,5,6)/t4-;2-/m00/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid has a molecular weight of 295.37 g/mol, XLogP of -2.22, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 87534543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).