4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid

C15H21NO4S — CID 60982613

IUPAC4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
SMILESCCC(CC)NC(=O)C(C)S(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-4-12(5-2)16-14(17)10(3)21(20)13-8-6-11(7-9-13)15(18)19/h6-10,12H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyBABUYQWNMVEJDK-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.19
Rot. Bonds7

About 4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid

4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid (PubChem CID 60982613) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid.

Molecular Properties

Compound Name4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
PubChem CID60982613
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
SMILESCCC(CC)NC(=O)C(C)S(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-4-12(5-2)16-14(17)10(3)21(20)13-8-6-11(7-9-13)15(18)19/h6-10,12H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyBABUYQWNMVEJDK-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
CID 60709349
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]oxybenzoic acid
CID 43113684
2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid
CID 81230672
2-(4-fluorophenyl)sulfinyl-N-propan-2-ylpropanamide
CID 63791044
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid
CID 60709345
4-fluoro-3-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbenzoic acid
CID 80549144
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid
CID 60709127
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium
CID 67781866
4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)
CID 67781757
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856292

Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid?
The IUPAC name of 4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid (CID 60982613) is 4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid.
What is the SMILES notation for 4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid?
The canonical SMILES for 4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid is CCC(CC)NC(=O)C(C)S(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid?
The InChIKey is BABUYQWNMVEJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-12(5-2)16-14(17)10(3)21(20)13-8-6-11(7-9-13)15(18)19/h6-10,12H,4-5H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid?
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid is sourced from PubChem (CID 60982613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).