5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid

C9H18N2O2S — CID 10104842

IUPAC5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
SMILESN[C@@H]1[C@H](CCCCC(=O)O)SC[C@@H]1[15NH2]
InChIInChI=1S/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/t6-,7-,9-/m0/s1/i10+1
InChIKeyJKNCSZDPWAVQAI-KZUASDKNSA-N
MW219.32 g/mol
LogP0.40
Rot. Bonds5

About 5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid

5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid (PubChem CID 10104842) has the molecular formula C9H18N2O2S and a molecular weight of 219.32 g/mol. Its IUPAC name is 5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
PubChem CID10104842
Molecular FormulaC9H18N2O2S
Molecular Weight219.32 g/mol
Exact Mass219.11
IUPAC Name5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
SMILESN[C@@H]1[C@H](CCCCC(=O)O)SC[C@@H]1[15NH2]
InChIInChI=1S/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/t6-,7-,9-/m0/s1/i10+1
InChIKeyJKNCSZDPWAVQAI-KZUASDKNSA-N
XLogP0.40
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-diaminothiolan-2-yl)-N-ethylpentanamide
CID 121263431
5-[(2S,3S,4R)-3-amino-4-formamidothiolan-2-yl]pentanoic acid
CID 88940226
5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentan-1-ol
CID 151296817
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-5-(3,4-diaminothiolan-2-yl)pentanamide
CID 70828633
5-(2-aminocyclopentyl)pentanoic acid
CID 163221565
5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid
CID 90446603
5-[(2S,3S)-2-amino-3-hydroxycyclohexyl]pentanoic acid
CID 57307550
5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid
CID 78321503
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-aminoacetic acid
CID 135305544
5-(1,3,5-trithian-2-yl)pentanoic acid
CID 131698885
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid?
The IUPAC name of 5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid (CID 10104842) is 5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid is N[C@@H]1[C@H](CCCCC(=O)O)SC[C@@H]1[15NH2].
What is the InChIKey of 5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid?
The InChIKey is JKNCSZDPWAVQAI-KZUASDKNSA-N. The full InChI is InChI=1S/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/t6-,7-,9-/m0/s1/i10+1.
What are the key properties of 5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid?
5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid has a molecular weight of 219.32 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid is sourced from PubChem (CID 10104842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).