2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid

C11H22NO5PS — CID 88836643

IUPAC2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid
SMILESCCCCOP(=O)(OCCCC)C(NC=S)C(=O)O
InChIInChI=1S/C11H22NO5PS/c1-3-5-7-16-18(15,17-8-6-4-2)10(11(13)14)12-9-19/h9-10H,3-8H2,1-2H3,(H,12,19)(H,13,14)
InChIKeyPMPIIIYSAMIRRU-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.77
Rot. Bonds12

About 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid

2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid (PubChem CID 88836643) has the molecular formula C11H22NO5PS and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid.

Molecular Properties

Compound Name2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid
PubChem CID88836643
Molecular FormulaC11H22NO5PS
Molecular Weight311.34 g/mol
Exact Mass311.10
IUPAC Name2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid
SMILESCCCCOP(=O)(OCCCC)C(NC=S)C(=O)O
InChIInChI=1S/C11H22NO5PS/c1-3-5-7-16-18(15,17-8-6-4-2)10(11(13)14)12-9-19/h9-10H,3-8H2,1-2H3,(H,12,19)(H,13,14)
InChIKeyPMPIIIYSAMIRRU-UHFFFAOYSA-N
XLogP2.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate
CID 88836644
(2S)-2-(dibutoxyphosphorylamino)propanoic acid
CID 71351909
dibutoxyphosphorylmethanediol
CID 87672065
1-[butoxy(propan-2-yl)phosphoryl]oxybutane
CID 580343
1,1-bis(dibutoxyphosphoryl)-N,N-dimethylmethanamine
CID 14512426
ethyl 3-dibutoxyphosphorylbutanoate
CID 172832682
dibutyl hydrogen phosphate
CID 158586372
dibutyl phosphate;tetramethylphosphanium
CID 87474476
azane;butyl dihydrogen phosphate
CID 173333807
benzene;tributyl phosphate
CID 69440959
2-butylperoxy-3-methylidenebutanedioic acid
CID 19387422
dibutoxyphosphorylmethylphosphonic acid
CID 57169344

Frequently Asked Questions

What is the IUPAC name of 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid?
The IUPAC name of 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid (CID 88836643) is 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid.
What is the SMILES notation for 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid?
The canonical SMILES for 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid is CCCCOP(=O)(OCCCC)C(NC=S)C(=O)O.
What is the InChIKey of 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid?
The InChIKey is PMPIIIYSAMIRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO5PS/c1-3-5-7-16-18(15,17-8-6-4-2)10(11(13)14)12-9-19/h9-10H,3-8H2,1-2H3,(H,12,19)(H,13,14).
What are the key properties of 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid?
2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid has a molecular weight of 311.34 g/mol, XLogP of 2.77, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid is sourced from PubChem (CID 88836643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).