(2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid

C6H14NO5PS — CID 25153758

IUPAC(2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid
SMILESCN(CP(=O)(O)O)[C@@](C)(CS)C(=O)O
InChIInChI=1S/C6H14NO5PS/c1-6(3-14,5(8)9)7(2)4-13(10,11)12/h14H,3-4H2,1-2H3,(H,8,9)(H2,10,11,12)/t6-/m0/s1
InChIKeyHYVBQDVNMLLMKF-LURJTMIESA-N
MW243.22 g/mol
LogP-0.17
Rot. Bonds5

About (2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid

(2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid (PubChem CID 25153758) has the molecular formula C6H14NO5PS and a molecular weight of 243.22 g/mol. Its IUPAC name is (2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid
PubChem CID25153758
Molecular FormulaC6H14NO5PS
Molecular Weight243.22 g/mol
Exact Mass243.03
IUPAC Name(2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid
SMILESCN(CP(=O)(O)O)[C@@](C)(CS)C(=O)O
InChIInChI=1S/C6H14NO5PS/c1-6(3-14,5(8)9)7(2)4-13(10,11)12/h14H,3-4H2,1-2H3,(H,8,9)(H2,10,11,12)/t6-/m0/s1
InChIKeyHYVBQDVNMLLMKF-LURJTMIESA-N
XLogP-0.17
TPSA98.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[carboxy(methyl)amino]-2-methyl-3-sulfanylpropanoic acid
CID 87532574
(2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid
CID 87462586
[(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid
CID 58554643
2-[cyclopentyl(methyl)amino]-2-methylbutanoic acid
CID 82238511
2-[cyclopropyl(methyl)amino]-2-methylpentanoic acid
CID 114988949
2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid
CID 173238819
2-[bis(2-carboxybutan-2-yl)amino]-2-methylbutanoic acid
CID 88755093
2-methyl-2-(2-sulfanylethyl)propanedioic acid
CID 87653761
N,N-dimethylmethanamine;2-phosphonoacetic acid
CID 174478307
(2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid
CID 167494380
2-[butyl(methyl)amino]-2-methylbutanoic acid
CID 114988987
2-[carboxymethyl(phosphonomethyl)amino]acetic acid;iron(2+)
CID 85470348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid (CID 25153758) is (2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid is CN(CP(=O)(O)O)[C@@](C)(CS)C(=O)O.
What is the InChIKey of (2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is HYVBQDVNMLLMKF-LURJTMIESA-N. The full InChI is InChI=1S/C6H14NO5PS/c1-6(3-14,5(8)9)7(2)4-13(10,11)12/h14H,3-4H2,1-2H3,(H,8,9)(H2,10,11,12)/t6-/m0/s1.
What are the key properties of (2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 243.22 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-[methyl(phosphonomethyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 25153758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).