methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate

C20H25NO2S — CID 141026419

IUPACmethyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate
SMILESCCc1cccc(C)c1SCN[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C20H25NO2S/c1-4-17-12-8-9-15(2)19(17)24-14-21-18(20(22)23-3)13-16-10-6-5-7-11-16/h5-12,18,21H,4,13-14H2,1-3H3/t18-/m0/s1
InChIKeyUASHFSIQKWWVJQ-SFHVURJKSA-N
MW343.49 g/mol
LogP3.98
Rot. Bonds8

About methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate

methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate (PubChem CID 141026419) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate
PubChem CID141026419
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Namemethyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate
SMILESCCc1cccc(C)c1SCN[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C20H25NO2S/c1-4-17-12-8-9-15(2)19(17)24-14-21-18(20(22)23-3)13-16-10-6-5-7-11-16/h5-12,18,21H,4,13-14H2,1-3H3/t18-/m0/s1
InChIKeyUASHFSIQKWWVJQ-SFHVURJKSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
(4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid
CID 77288604
methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
CID 23389365
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate (CID 141026419) is methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate is CCc1cccc(C)c1SCN[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate?
The InChIKey is UASHFSIQKWWVJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-4-17-12-8-9-15(2)19(17)24-14-21-18(20(22)23-3)13-16-10-6-5-7-11-16/h5-12,18,21H,4,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate?
methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate has a molecular weight of 343.49 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-ethyl-6-methylphenyl)sulfanylmethylamino]-3-phenylpropanoate is sourced from PubChem (CID 141026419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).