(3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid

C12H23NO4S — CID 170899691

IUPAC(3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid
SMILESCN[C@H](CCSC)C(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4S/c1-12(2,3)17-11(16)9(10(14)15)8(13-4)6-7-18-5/h8-9,13H,6-7H2,1-5H3,(H,14,15)/t8-,9?/m1/s1
InChIKeyIISXSTZWBZCJPA-VEDVMXKPSA-N
MW277.39 g/mol
LogP1.37
Rot. Bonds7

About (3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid

(3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid (PubChem CID 170899691) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is (3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid
PubChem CID170899691
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name(3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid
SMILESCN[C@H](CCSC)C(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4S/c1-12(2,3)17-11(16)9(10(14)15)8(13-4)6-7-18-5/h8-9,13H,6-7H2,1-5H3,(H,14,15)/t8-,9?/m1/s1
InChIKeyIISXSTZWBZCJPA-VEDVMXKPSA-N
XLogP1.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-(methylamino)-5-methylsulfanylpentanoic acid
CID 20660327
methyl (3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoate
CID 91551587
diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate
CID 122222240
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
2-aminooxy-4-methylsulfanylbutanoic acid
CID 548373
tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate
CID 130004276
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 87496644

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid?
The IUPAC name of (3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid (CID 170899691) is (3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid.
What is the SMILES notation for (3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid?
The canonical SMILES for (3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid is CN[C@H](CCSC)C(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid?
The InChIKey is IISXSTZWBZCJPA-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-12(2,3)17-11(16)9(10(14)15)8(13-4)6-7-18-5/h8-9,13H,6-7H2,1-5H3,(H,14,15)/t8-,9?/m1/s1.
What are the key properties of (3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid?
(3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid has a molecular weight of 277.39 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid is sourced from PubChem (CID 170899691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).