4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid

C18H26N2O3S — CID 122027990

IUPAC4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid
SMILESCC1CCN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CCS1
InChIInChI=1S/C18H26N2O3S/c1-14-9-10-20(11-12-24-14)18(23)19-16(7-8-17(21)22)13-15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3,(H,19,23)(H,21,22)
InChIKeyHFNATDCMVFEUNM-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.00
Rot. Bonds6

About 4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid

4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid (PubChem CID 122027990) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid
PubChem CID122027990
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid
SMILESCC1CCN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CCS1
InChIInChI=1S/C18H26N2O3S/c1-14-9-10-20(11-12-24-14)18(23)19-16(7-8-17(21)22)13-15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3,(H,19,23)(H,21,22)
InChIKeyHFNATDCMVFEUNM-UHFFFAOYSA-N
XLogP3.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
4-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028159
5-phenyl-4-[[4-(propylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 122027108
4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid
CID 122027723
4-[(4,4-difluoro-3-methylpiperidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027602
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
4-[[4-(oxolan-2-yl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028037
5-phenyl-4-[[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]amino]pentanoic acid
CID 122028199
4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122027266
5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid
CID 122028325
5-phenyl-4-[(2-phenylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122027308

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid (CID 122027990) is 4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid is CC1CCN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CCS1.
What is the InChIKey of 4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid?
The InChIKey is HFNATDCMVFEUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-14-9-10-20(11-12-24-14)18(23)19-16(7-8-17(21)22)13-15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid?
4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid has a molecular weight of 350.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).