2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid

C12H23NO4S — CID 81230672

IUPAC2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid
SMILESCCC(CC)NC(=O)C(C)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H23NO4S/c1-6-9(7-2)13-10(14)8(3)18(17)12(4,5)11(15)16/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyHLDVFBZCSTVZDA-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.29
Rot. Bonds7

About 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid

2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid (PubChem CID 81230672) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid
PubChem CID81230672
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid
SMILESCCC(CC)NC(=O)C(C)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H23NO4S/c1-6-9(7-2)13-10(14)8(3)18(17)12(4,5)11(15)16/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyHLDVFBZCSTVZDA-UHFFFAOYSA-N
XLogP1.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
CID 60982613
2-(2-aminoethylsulfinyl)-N-pentan-3-ylpropanamide
CID 81175017
2-methyl-2-propan-2-ylsulfinylpropanoic acid
CID 81229869
2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid
CID 81230491
(2S)-2-amino-N-pentan-3-ylpropanamide
CID 14333664
2-[tert-butyl-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]amino]acetic acid
CID 79269555
2-(3,3-dimethylbutan-2-ylamino)-N-pentan-3-ylacetamide
CID 115627530
2-methyl-2-pentylsulfinylpropanoic acid
CID 81229860
2-[(2-methoxy-2-methylpropyl)amino]-N-pentan-3-ylpropanamide
CID 115664073
N-[(2R)-1-hydroxybutan-2-yl]-2-methylbutanamide
CID 103919845
2-[(2-hydroxy-2-methylpentyl)amino]-N-pentan-3-ylpropanamide
CID 106292407
2-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-N-pentan-3-ylpropanamide
CID 63344025

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid?
The IUPAC name of 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid (CID 81230672) is 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid?
The canonical SMILES for 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid is CCC(CC)NC(=O)C(C)S(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid?
The InChIKey is HLDVFBZCSTVZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-6-9(7-2)13-10(14)8(3)18(17)12(4,5)11(15)16/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid?
2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid has a molecular weight of 277.39 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid is sourced from PubChem (CID 81230672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).