2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid

C13H28NO3PS2 — CID 88776343

IUPAC2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid
SMILESCCC(C)SP(=O)(CN(CC)CC(=O)O)SC(C)CC
InChIInChI=1S/C13H28NO3PS2/c1-6-11(4)19-18(17,20-12(5)7-2)10-14(8-3)9-13(15)16/h11-12H,6-10H2,1-5H3,(H,15,16)
InChIKeyDSJFTEJCDGLBMK-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.61
Rot. Bonds11

About 2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid

2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid (PubChem CID 88776343) has the molecular formula C13H28NO3PS2 and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid
PubChem CID88776343
Molecular FormulaC13H28NO3PS2
Molecular Weight341.48 g/mol
Exact Mass341.12
IUPAC Name2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid
SMILESCCC(C)SP(=O)(CN(CC)CC(=O)O)SC(C)CC
InChIInChI=1S/C13H28NO3PS2/c1-6-11(4)19-18(17,20-12(5)7-2)10-14(8-3)9-13(15)16/h11-12H,6-10H2,1-5H3,(H,15,16)
InChIKeyDSJFTEJCDGLBMK-UHFFFAOYSA-N
XLogP4.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(2-methylpropyl)amino]acetic acid
CID 43273893
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
2-[2,2-difluoroethyl(ethyl)amino]acetic acid
CID 61011889
buta-1,3-diene;2-(diethylamino)acetic acid
CID 87268914
2-[ethyl-(2-hydroxy-2,3-dimethylbutyl)amino]acetic acid
CID 114494839
2-[carboxymethyl(phosphonomethyl)amino]acetic acid;iron(2+)
CID 85470348
2-[ethyl-[2-[ethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
CID 134601961
2-[ethyl(2-methylprop-2-enyl)amino]acetic acid
CID 60712574
3-butan-2-ylsulfanylpropanoic acid
CID 560596
2-[2-aminoethyl(ethyl)amino]acetic acid
CID 22667567
2-[bis(carboxymethyl)amino]acetic acid
CID 22440005
2-[ethyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]acetic acid
CID 62626788

Frequently Asked Questions

What is the IUPAC name of 2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid?
The IUPAC name of 2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid (CID 88776343) is 2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid?
The canonical SMILES for 2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid is CCC(C)SP(=O)(CN(CC)CC(=O)O)SC(C)CC.
What is the InChIKey of 2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid?
The InChIKey is DSJFTEJCDGLBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO3PS2/c1-6-11(4)19-18(17,20-12(5)7-2)10-14(8-3)9-13(15)16/h11-12H,6-10H2,1-5H3,(H,15,16).
What are the key properties of 2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid?
2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid has a molecular weight of 341.48 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(butan-2-ylsulfanyl)phosphorylmethyl-ethylamino]acetic acid is sourced from PubChem (CID 88776343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).