2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol

C9H22F2N4S2 — CID 134314031

IUPAC2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol
SMILESC[C@](F)(CN)NC[C@@H](CS)NCC(N)(F)CS
InChIInChI=1S/C9H22F2N4S2/c1-8(10,4-12)15-2-7(3-16)14-5-9(11,13)6-17/h7,14-17H,2-6,12-13H2,1H3/t7-,8+,9?/m0/s1
InChIKeyGUTGNTZVRUPMLW-ZQTLJVIJSA-N
MW288.43 g/mol
LogP-0.34
Rot. Bonds9

About 2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol

2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol (PubChem CID 134314031) has the molecular formula C9H22F2N4S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol.

Molecular Properties

Compound Name2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol
PubChem CID134314031
Molecular FormulaC9H22F2N4S2
Molecular Weight288.43 g/mol
Exact Mass288.13
IUPAC Name2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol
SMILESC[C@](F)(CN)NC[C@@H](CS)NCC(N)(F)CS
InChIInChI=1S/C9H22F2N4S2/c1-8(10,4-12)15-2-7(3-16)14-5-9(11,13)6-17/h7,14-17H,2-6,12-13H2,1H3/t7-,8+,9?/m0/s1
InChIKeyGUTGNTZVRUPMLW-ZQTLJVIJSA-N
XLogP-0.34
TPSA76.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol?
The IUPAC name of 2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol (CID 134314031) is 2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol.
What is the SMILES notation for 2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol?
The canonical SMILES for 2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol is C[C@](F)(CN)NC[C@@H](CS)NCC(N)(F)CS.
What is the InChIKey of 2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol?
The InChIKey is GUTGNTZVRUPMLW-ZQTLJVIJSA-N. The full InChI is InChI=1S/C9H22F2N4S2/c1-8(10,4-12)15-2-7(3-16)14-5-9(11,13)6-17/h7,14-17H,2-6,12-13H2,1H3/t7-,8+,9?/m0/s1.
What are the key properties of 2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol?
2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol has a molecular weight of 288.43 g/mol, XLogP of -0.34, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol is sourced from PubChem (CID 134314031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).