5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid

C14H29NO2S — CID 106807286

IUPAC5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCSC(C)(C)C)(NC(C)C)C(=O)O
InChIInChI=1S/C14H29NO2S/c1-7-14(12(16)17,15-11(2)3)9-8-10-18-13(4,5)6/h11,15H,7-10H2,1-6H3,(H,16,17)
InChIKeyRSAKPWLSNCOVRI-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.53
Rot. Bonds8

About 5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid

5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 106807286) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID106807286
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCSC(C)(C)C)(NC(C)C)C(=O)O
InChIInChI=1S/C14H29NO2S/c1-7-14(12(16)17,15-11(2)3)9-8-10-18-13(4,5)6/h11,15H,7-10H2,1-6H3,(H,16,17)
InChIKeyRSAKPWLSNCOVRI-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807566
2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807669
5-(2-ethoxyethoxy)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106806827
2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 114000936
5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106805653
5-(2,2-difluoroethoxy)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106807136
5-[cyclopentylmethyl(methyl)amino]-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106806249
5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106807586
5-[cyclopropyl(cyclopropylmethyl)amino]-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106806317
7-tert-butylsulfanyl-4,4-dimethylheptan-3-one
CID 88908641
2-ethyl-2-(ethylamino)-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid
CID 107755851
2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid
CID 106807651

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid (CID 106807286) is 5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid is CCC(CCCSC(C)(C)C)(NC(C)C)C(=O)O.
What is the InChIKey of 5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is RSAKPWLSNCOVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-7-14(12(16)17,15-11(2)3)9-8-10-18-13(4,5)6/h11,15H,7-10H2,1-6H3,(H,16,17).
What are the key properties of 5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 275.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 106807286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).