(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate

C13H29N3O4S2 — CID 160601879

IUPAC(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate
SMILESCC(=O)[C@@H](N)CS.CC[C@@H](N)C(C)=O.COC(=O)[C@H](N)CS
InChIInChI=1S/C5H11NO.C4H9NO2S.C4H9NOS/c1-3-5(6)4(2)7;1-7-4(6)3(5)2-8;1-3(6)4(5)2-7/h5H,3,6H2,1-2H3;3,8H,2,5H2,1H3;4,7H,2,5H2,1H3/t5-;3-;4-/m110/s1
InChIKeyREJNOIVOEIWEAO-JBAWHKGTSA-N
MW355.53 g/mol
LogP-0.44
Rot. Bonds6

About (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate

(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate (PubChem CID 160601879) has the molecular formula C13H29N3O4S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate
PubChem CID160601879
Molecular FormulaC13H29N3O4S2
Molecular Weight355.53 g/mol
Exact Mass355.16
IUPAC Name(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate
SMILESCC(=O)[C@@H](N)CS.CC[C@@H](N)C(C)=O.COC(=O)[C@H](N)CS
InChIInChI=1S/C5H11NO.C4H9NO2S.C4H9NOS/c1-3-5(6)4(2)7;1-7-4(6)3(5)2-8;1-3(6)4(5)2-7/h5H,3,6H2,1-2H3;3,8H,2,5H2,1H3;4,7H,2,5H2,1H3/t5-;3-;4-/m110/s1
InChIKeyREJNOIVOEIWEAO-JBAWHKGTSA-N
XLogP-0.44
TPSA138.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-amino-4-sulfanylbutan-2-one;methane
CID 160825697
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
3-aminopentan-2-one;methane;pentan-3-imine
CID 162124306
methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
CID 142639928
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
methyl 2-aminopentanoate
CID 533890
sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188
methyl 3-amino-2-propan-2-ylidenepentanoate
CID 141382793
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911
acetic acid;(2R)-2-aminobutanoic acid
CID 87105922

Frequently Asked Questions

What is the IUPAC name of (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate?
The IUPAC name of (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate (CID 160601879) is (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate is CC(=O)[C@@H](N)CS.CC[C@@H](N)C(C)=O.COC(=O)[C@H](N)CS.
What is the InChIKey of (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate?
The InChIKey is REJNOIVOEIWEAO-JBAWHKGTSA-N. The full InChI is InChI=1S/C5H11NO.C4H9NO2S.C4H9NOS/c1-3-5(6)4(2)7;1-7-4(6)3(5)2-8;1-3(6)4(5)2-7/h5H,3,6H2,1-2H3;3,8H,2,5H2,1H3;4,7H,2,5H2,1H3/t5-;3-;4-/m110/s1.
What are the key properties of (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate?
(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate has a molecular weight of 355.53 g/mol, XLogP of -0.44, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 160601879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).