2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C14H20N2O5S — CID 4961626

IUPAC2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)NCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C14H20N2O5S/c1-9(2)13(14(18)19)16-22(20,21)12-6-4-11(5-7-12)8-15-10(3)17/h4-7,9,13,16H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyUIMYHFOCFBFYJN-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.71
Rot. Bonds7

About 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 4961626) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID4961626
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)NCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C14H20N2O5S/c1-9(2)13(14(18)19)16-22(20,21)12-6-4-11(5-7-12)8-15-10(3)17/h4-7,9,13,16H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyUIMYHFOCFBFYJN-UHFFFAOYSA-N
XLogP0.71
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Propyl-pentanoic acid 4-sulfamoyl-benzylamide
CID 10946908
N-((4-(Aminosulphonyl)phenyl)methyl)acetamide
CID 74833
2-[(4-Sulfamoylphenyl)formamido]acetic acid
CID 10467688
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
(2S)-6-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508601
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]hexanoic acid
CID 508609
(2S)-6-(benzylcarbamoylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513415
(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513416
(2S)-6-[[benzyl(isopropyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513751
(2S)-6-(diisopropylcarbamoylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 3010466
Tos-lys(boc)-OH
CID 3013735
5-(Benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168276868

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 4961626) is 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(=O)NCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is UIMYHFOCFBFYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-9(2)13(14(18)19)16-22(20,21)12-6-4-11(5-7-12)8-15-10(3)17/h4-7,9,13,16H,8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 328.39 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 4961626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).