(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid

C10H19N3O5S — CID 24861824

IUPAC(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(=O)NCSC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)O
InChIInChI=1S/C10H19N3O5S/c1-5(14)8(10(17)18)13-9(16)7(11)3-19-4-12-6(2)15/h5,7-8,14H,3-4,11H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t5?,7-,8-/m0/s1
InChIKeySNDXJSWMZSZMSH-TWELXNIESA-N
MW293.35 g/mol
LogP-1.91
Rot. Bonds8

About (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid

(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 24861824) has the molecular formula C10H19N3O5S and a molecular weight of 293.35 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid
PubChem CID24861824
Molecular FormulaC10H19N3O5S
Molecular Weight293.35 g/mol
Exact Mass293.10
IUPAC Name(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(=O)NCSC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)O
InChIInChI=1S/C10H19N3O5S/c1-5(14)8(10(17)18)13-9(16)7(11)3-19-4-12-6(2)15/h5,7-8,14H,3-4,11H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t5?,7-,8-/m0/s1
InChIKeySNDXJSWMZSZMSH-TWELXNIESA-N
XLogP-1.91
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 5-1.91
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 (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid (CID 24861824) is (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid is CC(=O)NCSC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)O.
What is the InChIKey of (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is SNDXJSWMZSZMSH-TWELXNIESA-N. The full InChI is InChI=1S/C10H19N3O5S/c1-5(14)8(10(17)18)13-9(16)7(11)3-19-4-12-6(2)15/h5,7-8,14H,3-4,11H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t5?,7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid?
(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 293.35 g/mol, XLogP of -1.91, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 24861824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).