3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid

C17H26N2O5S — CID 119176966

IUPAC3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCCC(=O)O)c(C)c1C
InChIInChI=1S/C17H26N2O5S/c1-10-11(2)13(4)17(14(5)12(10)3)25(23,24)19-9-6-15(20)18-8-7-16(21)22/h19H,6-9H2,1-5H3,(H,18,20)(H,21,22)
InChIKeyWLTVFWSCIDZSDH-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.49
Rot. Bonds8

About 3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid

3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid (PubChem CID 119176966) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid
PubChem CID119176966
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCCC(=O)O)c(C)c1C
InChIInChI=1S/C17H26N2O5S/c1-10-11(2)13(4)17(14(5)12(10)3)25(23,24)19-9-6-15(20)18-8-7-16(21)22/h19H,6-9H2,1-5H3,(H,18,20)(H,21,22)
InChIKeyWLTVFWSCIDZSDH-UHFFFAOYSA-N
XLogP1.49
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid
CID 119234331
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
2-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]acetic acid
CID 119171880
4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid
CID 119172738
3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 51162022
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanamide;hydrochloride
CID 120948480
4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119352507
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanamide
CID 55662373
2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid
CID 120526468
3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501
N-(3-methylbutyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 35515241

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid (CID 119176966) is 3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCCC(=O)O)c(C)c1C.
What is the InChIKey of 3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid?
The InChIKey is WLTVFWSCIDZSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-10-11(2)13(4)17(14(5)12(10)3)25(23,24)19-9-6-15(20)18-8-7-16(21)22/h19H,6-9H2,1-5H3,(H,18,20)(H,21,22).
What are the key properties of 3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid?
3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid has a molecular weight of 370.47 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 119176966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).