4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid

C17H23N3O3S — CID 122079776

IUPAC4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C#N)CSc1ccccc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C17H23N3O3S/c1-12(10-18)11-24-14-7-5-4-6-13(14)19-16(23)20-17(2,3)9-8-15(21)22/h4-7,12H,8-9,11H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyCFKJPFRQGHVDIQ-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.70
Rot. Bonds8

About 4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid

4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122079776) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122079776
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C#N)CSc1ccccc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C17H23N3O3S/c1-12(10-18)11-24-14-7-5-4-6-13(14)19-16(23)20-17(2,3)9-8-15(21)22/h4-7,12H,8-9,11H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyCFKJPFRQGHVDIQ-UHFFFAOYSA-N
XLogP3.70
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea
CID 111925837
1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea
CID 95308178
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122091461
N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538250
4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
CID 122085105
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 95330552
4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122077360
N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 86900806
N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95135064
4-(3,3-diphenylpropanoylamino)-4-methylpentanoic acid
CID 119204427

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid (CID 122079776) is 4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid is CC(C#N)CSc1ccccc1NC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is CFKJPFRQGHVDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12(10-18)11-24-14-7-5-4-6-13(14)19-16(23)20-17(2,3)9-8-15(21)22/h4-7,12H,8-9,11H2,1-3H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 349.46 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122079776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).