(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid

C6H14N4O2S — CID 87452951

IUPAC(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
SMILESNC(N)=NCCN[C@@H](CS)C(=O)O
InChIInChI=1S/C6H14N4O2S/c7-6(8)10-2-1-9-4(3-13)5(11)12/h4,9,13H,1-3H2,(H,11,12)(H4,7,8,10)/t4-/m0/s1
InChIKeyVPXAFUNZRQJIBK-BYPYZUCNSA-N
MW206.27 g/mol
LogP-1.77
Rot. Bonds6

About (2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid

(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid (PubChem CID 87452951) has the molecular formula C6H14N4O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is (2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
PubChem CID87452951
Molecular FormulaC6H14N4O2S
Molecular Weight206.27 g/mol
Exact Mass206.08
IUPAC Name(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
SMILESNC(N)=NCCN[C@@H](CS)C(=O)O
InChIInChI=1S/C6H14N4O2S/c7-6(8)10-2-1-9-4(3-13)5(11)12/h4,9,13H,1-3H2,(H,11,12)(H4,7,8,10)/t4-/m0/s1
InChIKeyVPXAFUNZRQJIBK-BYPYZUCNSA-N
XLogP-1.77
TPSA113.73 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-1.77
H-Bond Donors ≤ 55
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid
CID 54124456
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18248182
(2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid
CID 141061512
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18241792
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 71427292
(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 145454639
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
(2R)-2-(2-hydroxysulfanylethylamino)-3-sulfanylpropanoic acid
CID 90146033
2-(2-boronoethylamino)-3-sulfanylpropanoic acid
CID 22726445
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18246988
2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]butanedioic acid
CID 18242111

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid (CID 87452951) is (2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid is NC(N)=NCCN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid?
The InChIKey is VPXAFUNZRQJIBK-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H14N4O2S/c7-6(8)10-2-1-9-4(3-13)5(11)12/h4,9,13H,1-3H2,(H,11,12)(H4,7,8,10)/t4-/m0/s1.
What are the key properties of (2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid?
(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid has a molecular weight of 206.27 g/mol, XLogP of -1.77, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87452951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).