benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate

C14H21NO2S — CID 141266319

IUPACbenzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate
SMILESCC(C)(C)N[C@@H](CS)C(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)15-12(10-18)13(16)17-9-11-7-5-4-6-8-11/h4-8,12,15,18H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyCQACHIBXEYUFSM-LBPRGKRZSA-N
MW267.39 g/mol
LogP2.42
Rot. Bonds5

About benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate

benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate (PubChem CID 141266319) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate
PubChem CID141266319
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namebenzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate
SMILESCC(C)(C)N[C@@H](CS)C(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)15-12(10-18)13(16)17-9-11-7-5-4-6-8-11/h4-8,12,15,18H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyCQACHIBXEYUFSM-LBPRGKRZSA-N
XLogP2.42
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate
CID 134483056
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 11280643
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate?
The IUPAC name of benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate (CID 141266319) is benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate.
What is the SMILES notation for benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate?
The canonical SMILES for benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate is CC(C)(C)N[C@@H](CS)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate?
The InChIKey is CQACHIBXEYUFSM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)15-12(10-18)13(16)17-9-11-7-5-4-6-8-11/h4-8,12,15,18H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate?
benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate has a molecular weight of 267.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 141266319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).