3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid

C15H28N2O3S — CID 107457525

IUPAC3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid
SMILESCC1(C)CCN(C(=O)NC(CC(=O)O)C(C)(C)C)CCS1
InChIInChI=1S/C15H28N2O3S/c1-14(2,3)11(10-12(18)19)16-13(20)17-7-6-15(4,5)21-9-8-17/h11H,6-10H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyPRHZRURXEAMHAX-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.80
Rot. Bonds3

About 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid

3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid (PubChem CID 107457525) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid
PubChem CID107457525
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid
SMILESCC1(C)CCN(C(=O)NC(CC(=O)O)C(C)(C)C)CCS1
InChIInChI=1S/C15H28N2O3S/c1-14(2,3)11(10-12(18)19)16-13(20)17-7-6-15(4,5)21-9-8-17/h11H,6-10H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyPRHZRURXEAMHAX-UHFFFAOYSA-N
XLogP2.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
CID 107457572
(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid
CID 107457402
2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid
CID 107457531
2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
CID 107453679
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid
CID 175182109
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
CID 107454692
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
3-(thiomorpholine-4-carbonylamino)butanoic acid
CID 61200427

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid (CID 107457525) is 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid is CC1(C)CCN(C(=O)NC(CC(=O)O)C(C)(C)C)CCS1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid?
The InChIKey is PRHZRURXEAMHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-14(2,3)11(10-12(18)19)16-13(20)17-7-6-15(4,5)21-9-8-17/h11H,6-10H2,1-5H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid?
3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid has a molecular weight of 316.47 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107457525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).