(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid

C10H21NO4S — CID 54372830

IUPAC(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid
SMILESCCOC(CCSC[C@H](N)C(=O)O)OCC
InChIInChI=1S/C10H21NO4S/c1-3-14-9(15-4-2)5-6-16-7-8(11)10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyUUKNNPKNIVYSED-QMMMGPOBSA-N
MW251.35 g/mol
LogP0.92
Rot. Bonds10

About (2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid

(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid (PubChem CID 54372830) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid
PubChem CID54372830
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid
SMILESCCOC(CCSC[C@H](N)C(=O)O)OCC
InChIInChI=1S/C10H21NO4S/c1-3-14-9(15-4-2)5-6-16-7-8(11)10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyUUKNNPKNIVYSED-QMMMGPOBSA-N
XLogP0.92
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid
CID 81093475
2-amino-4-(ethoxymethylsulfanyl)butanoic acid
CID 65369194
2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid
CID 81223425
(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
CID 107773252
4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid
CID 81094819
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid
CID 43807856
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid
CID 57060848
(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
CID 54312308
2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid
CID 43385480
(2R)-2-amino-3-(2-butoxyethylsulfanyl)propanoic acid
CID 61149860

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid (CID 54372830) is (2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid is CCOC(CCSC[C@H](N)C(=O)O)OCC.
What is the InChIKey of (2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid?
The InChIKey is UUKNNPKNIVYSED-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-3-14-9(15-4-2)5-6-16-7-8(11)10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid?
(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid has a molecular weight of 251.35 g/mol, XLogP of 0.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid is sourced from PubChem (CID 54372830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).