(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid

C9H17N3O5S — CID 54292452

IUPAC(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid
SMILESCC(=O)NCSC[C@H](NC(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C9H17N3O5S/c1-5(14)11-4-18-3-7(9(16)17)12-8(15)6(10)2-13/h6-7,13H,2-4,10H2,1H3,(H,11,14)(H,12,15)(H,16,17)/t6-,7-/m0/s1
InChIKeyRYLQBYPDFXNMGT-BQBZGAKWSA-N
MW279.32 g/mol
LogP-2.30
Rot. Bonds8

About (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid

(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid (PubChem CID 54292452) has the molecular formula C9H17N3O5S and a molecular weight of 279.32 g/mol. Its IUPAC name is (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid
PubChem CID54292452
Molecular FormulaC9H17N3O5S
Molecular Weight279.32 g/mol
Exact Mass279.09
IUPAC Name(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid
SMILESCC(=O)NCSC[C@H](NC(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C9H17N3O5S/c1-5(14)11-4-18-3-7(9(16)17)12-8(15)6(10)2-13/h6-7,13H,2-4,10H2,1H3,(H,11,14)(H,12,15)(H,16,17)/t6-,7-/m0/s1
InChIKeyRYLQBYPDFXNMGT-BQBZGAKWSA-N
XLogP-2.30
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid (CID 54292452) is (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid is CC(=O)NCSC[C@H](NC(=O)[C@@H](N)CO)C(=O)O.
What is the InChIKey of (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid?
The InChIKey is RYLQBYPDFXNMGT-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H17N3O5S/c1-5(14)11-4-18-3-7(9(16)17)12-8(15)6(10)2-13/h6-7,13H,2-4,10H2,1H3,(H,11,14)(H,12,15)(H,16,17)/t6-,7-/m0/s1.
What are the key properties of (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid?
(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid has a molecular weight of 279.32 g/mol, XLogP of -2.30, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 54292452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).