(2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid

C9H16N2O4S — CID 121421833

IUPAC(2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid
SMILESC=CCNC(=O)OCCSC[C@H](N)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-2-3-11-9(14)15-4-5-16-6-7(10)8(12)13/h2,7H,1,3-6,10H2,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyNDHDLBOMCAXIQB-ZETCQYMHSA-N
MW248.30 g/mol
LogP0.04
Rot. Bonds8

About (2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid

(2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid (PubChem CID 121421833) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid
PubChem CID121421833
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name(2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid
SMILESC=CCNC(=O)OCCSC[C@H](N)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-2-3-11-9(14)15-4-5-16-6-7(10)8(12)13/h2,7H,1,3-6,10H2,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyNDHDLBOMCAXIQB-ZETCQYMHSA-N
XLogP0.04
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(prop-2-enylcarbamoyloxy)ethoxy]propanoic acid
CID 155175290
2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 54933807
(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
CID 107773252
heptyl N-prop-2-enylcarbamate
CID 123482137
(2R)-2-amino-3-(2-butoxyethylsulfanyl)propanoic acid
CID 61149860
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
2,2,2-tribromoethyl N-prop-2-enylcarbamate
CID 173308165
(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid
CID 104563565
(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262
3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride
CID 21421850

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid (CID 121421833) is (2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid is C=CCNC(=O)OCCSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid?
The InChIKey is NDHDLBOMCAXIQB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-2-3-11-9(14)15-4-5-16-6-7(10)8(12)13/h2,7H,1,3-6,10H2,(H,11,14)(H,12,13)/t7-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid?
(2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid has a molecular weight of 248.30 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 121421833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).