(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid

C15H21NO3S — CID 119359676

IUPAC(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
SMILESCCSCc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO3S/c1-4-20-9-11-5-7-12(8-6-11)14(17)16-13(10(2)3)15(18)19/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyQODYILLTABFLTK-ZDUSSCGKSA-N
MW295.40 g/mol
LogP2.78
Rot. Bonds7

About (2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid (PubChem CID 119359676) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
PubChem CID119359676
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
SMILESCCSCc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO3S/c1-4-20-9-11-5-7-12(8-6-11)14(17)16-13(10(2)3)15(18)19/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyQODYILLTABFLTK-ZDUSSCGKSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
CID 120693890
(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 119368577
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
(2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150939
(2R)-3-methyl-2-[[4-[methyl(propyl)amino]benzoyl]amino]butanoic acid
CID 119369470
(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 119359444
(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate
CID 6968937
2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 119233387
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid (CID 119359676) is (2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid is CCSCc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is QODYILLTABFLTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-20-9-11-5-7-12(8-6-11)14(17)16-13(10(2)3)15(18)19/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119359676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).