propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate

C10H21NO4S — CID 146671813

IUPACpropan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(O)N[C@@H](CCSC)C(=O)OC(C)C
InChIInChI=1S/C10H21NO4S/c1-7(2)15-9(12)8(5-6-16-4)11-10(13)14-3/h7-8,10-11,13H,5-6H2,1-4H3/t8-,10?/m0/s1
InChIKeyYXJINOKSGFFJLX-PEHGTWAWSA-N
MW251.35 g/mol
LogP0.57
Rot. Bonds8

About propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate

propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate (PubChem CID 146671813) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate
PubChem CID146671813
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Namepropan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(O)N[C@@H](CCSC)C(=O)OC(C)C
InChIInChI=1S/C10H21NO4S/c1-7(2)15-9(12)8(5-6-16-4)11-10(13)14-3/h7-8,10-11,13H,5-6H2,1-4H3/t8-,10?/m0/s1
InChIKeyYXJINOKSGFFJLX-PEHGTWAWSA-N
XLogP0.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
CID 59050283
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3288090
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
CID 3855823
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
propan-2-yl 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylsulfanylbutanoate
CID 74224944
propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate
CID 3820685
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate
CID 90381122
propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3702706
methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate
CID 62394214

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate (CID 146671813) is propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate is COC(O)N[C@@H](CCSC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is YXJINOKSGFFJLX-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-7(2)15-9(12)8(5-6-16-4)11-10(13)14-3/h7-8,10-11,13H,5-6H2,1-4H3/t8-,10?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate?
propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 251.35 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 146671813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).