2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid

C14H24N2O3S — CID 107457391

IUPAC2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
SMILESCC1(C)CCN(C(=O)N(CC(=O)O)CC2CC2)CCS1
InChIInChI=1S/C14H24N2O3S/c1-14(2)5-6-15(7-8-20-14)13(19)16(10-12(17)18)9-11-3-4-11/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyAJVAWTFHDQMURG-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.12
Rot. Bonds4

About 2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid

2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid (PubChem CID 107457391) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
PubChem CID107457391
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
SMILESCC1(C)CCN(C(=O)N(CC(=O)O)CC2CC2)CCS1
InChIInChI=1S/C14H24N2O3S/c1-14(2)5-6-15(7-8-20-14)13(19)16(10-12(17)18)9-11-3-4-11/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyAJVAWTFHDQMURG-UHFFFAOYSA-N
XLogP2.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-ethylamino]acetic acid
CID 107457328
2-[cyclopropylmethyl(piperidine-1-carbonyl)amino]acetic acid
CID 43655845
2-[carboxymethyl-(4,4-dimethylpiperidine-1-carbonyl)amino]acetic acid
CID 63645830
2-[cyclopropylmethyl-[4-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 43656071
2-[cyclopropylmethyl-(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]acetic acid
CID 43656162
2-[cyclopropylmethyl-(3-methoxy-3-methylpiperidine-1-carbonyl)amino]acetic acid
CID 107393992
2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid
CID 81451507
2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
CID 107453679
2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-ethylamino]acetic acid
CID 54986151
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 107457872
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid (CID 107457391) is 2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid is CC1(C)CCN(C(=O)N(CC(=O)O)CC2CC2)CCS1.
What is the InChIKey of 2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid?
The InChIKey is AJVAWTFHDQMURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-14(2)5-6-15(7-8-20-14)13(19)16(10-12(17)18)9-11-3-4-11/h11H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid?
2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid has a molecular weight of 300.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 107457391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).