4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid

C16H21N3O5S — CID 122091461

IUPAC4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C#N)S(=O)(=O)c1ccc(NC(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C16H21N3O5S/c1-11(10-17)25(23,24)13-6-4-12(5-7-13)18-15(22)19-16(2,3)9-8-14(20)21/h4-7,11H,8-9H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyBRQGLNZFJMFXCE-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.14
Rot. Bonds7

About 4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid

4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122091461) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122091461
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C#N)S(=O)(=O)c1ccc(NC(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C16H21N3O5S/c1-11(10-17)25(23,24)13-6-4-12(5-7-13)18-15(22)19-16(2,3)9-8-14(20)21/h4-7,11H,8-9H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyBRQGLNZFJMFXCE-UHFFFAOYSA-N
XLogP2.14
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea
CID 102563639
1-[4-[(1R)-1-cyanoethyl]sulfonylphenyl]-3-[(2R)-4-methoxybutan-2-yl]urea
CID 99800160
4-methyl-4-[(4-propan-2-ylsulfonylbenzoyl)amino]pentanoic acid
CID 119203959
4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122087045
4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079578
4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079776
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076790

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid (CID 122091461) is 4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid is CC(C#N)S(=O)(=O)c1ccc(NC(=O)NC(C)(C)CCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is BRQGLNZFJMFXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-11(10-17)25(23,24)13-6-4-12(5-7-13)18-15(22)19-16(2,3)9-8-14(20)21/h4-7,11H,8-9H2,1-3H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 367.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122091461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).