(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid

C8H17N3O2S — CID 54124456

IUPAC(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid
SMILESC/C(N)=N\CCN[C@H](CCS)C(=O)O
InChIInChI=1S/C8H17N3O2S/c1-6(9)10-3-4-11-7(2-5-14)8(12)13/h7,11,14H,2-5H2,1H3,(H2,9,10)(H,12,13)/t7-/m1/s1
InChIKeyNPZDGGBAGCYCFG-SSDOTTSWSA-N
MW219.31 g/mol
LogP-0.27
Rot. Bonds7

About (2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid

(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid (PubChem CID 54124456) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid
PubChem CID54124456
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid
SMILESC/C(N)=N\CCN[C@H](CCS)C(=O)O
InChIInChI=1S/C8H17N3O2S/c1-6(9)10-3-4-11-7(2-5-14)8(12)13/h7,11,14H,2-5H2,1H3,(H2,9,10)(H,12,13)/t7-/m1/s1
InChIKeyNPZDGGBAGCYCFG-SSDOTTSWSA-N
XLogP-0.27
TPSA87.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
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-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
CID 87452951
2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid
CID 10130890
(2R)-5-(1-aminoethylideneamino)-2-methylpentanoic acid
CID 90976628
6-(1-aminoethylideneamino)-2-methylhexanoic acid
CID 158122286
2-(1-aminoethylideneamino)ethylurea
CID 83118199
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
4-(1-aminoethylideneamino)-2-ethylbutanoic acid
CID 145476520
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
(2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid
CID 57177921
2-(2-azidoethylamino)pentanoic acid
CID 66191397
2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid
CID 118362424

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid?
The IUPAC name of (2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid (CID 54124456) is (2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid is C/C(N)=N\CCN[C@H](CCS)C(=O)O.
What is the InChIKey of (2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid?
The InChIKey is NPZDGGBAGCYCFG-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-6(9)10-3-4-11-7(2-5-14)8(12)13/h7,11,14H,2-5H2,1H3,(H2,9,10)(H,12,13)/t7-/m1/s1.
What are the key properties of (2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid?
(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid has a molecular weight of 219.31 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 54124456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).