2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid

C13H23NO5S — CID 65441737

IUPAC2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
SMILESCCCCNC(=O)C(C)S(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H23NO5S/c1-3-4-7-14-12(17)10(2)20(18,19)9-13(5-6-13)8-11(15)16/h10H,3-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyDXEUDHHFECVYTC-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.96
Rot. Bonds9

About 2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid

2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65441737) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65441737
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
SMILESCCCCNC(=O)C(C)S(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H23NO5S/c1-3-4-7-14-12(17)10(2)20(18,19)9-13(5-6-13)8-11(15)16/h10H,3-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyDXEUDHHFECVYTC-UHFFFAOYSA-N
XLogP0.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid
CID 43117094
2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164737
2-(2-aminoethylsulfonyl)-N-pentylpropanamide
CID 81175397
2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid
CID 81230428
2-[1-(2-ethylbutylsulfonylmethyl)cyclopropyl]acetic acid
CID 82927078
2-[1-(butylaminomethyl)cyclopentyl]acetic acid
CID 23174791
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443701
1-butyl-3-methylurea;hydrochloride
CID 20501295
2-[1-(pentylcarbamoylamino)cyclopentyl]acetic acid
CID 64700433
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea
CID 115456919
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid (CID 65441737) is 2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid is CCCCNC(=O)C(C)S(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is DXEUDHHFECVYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-3-4-7-14-12(17)10(2)20(18,19)9-13(5-6-13)8-11(15)16/h10H,3-9H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).