(2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid

C18H27NO4S — CID 158544493

IUPAC(2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C(Cc1ccccc1)OSC(C)(C)C)C(=O)O
InChIInChI=1S/C18H27NO4S/c1-12(2)15(17(21)22)19-16(20)14(23-24-18(3,4)5)11-13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3,(H,19,20)(H,21,22)/t14?,15-/m0/s1
InChIKeyHOYBMKTWOWBDFC-LOACHALJSA-N
MW353.48 g/mol
LogP3.29
Rot. Bonds8

About (2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid

(2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid (PubChem CID 158544493) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is (2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid
PubChem CID158544493
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name(2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C(Cc1ccccc1)OSC(C)(C)C)C(=O)O
InChIInChI=1S/C18H27NO4S/c1-12(2)15(17(21)22)19-16(20)14(23-24-18(3,4)5)11-13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3,(H,19,20)(H,21,22)/t14?,15-/m0/s1
InChIKeyHOYBMKTWOWBDFC-LOACHALJSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid
CID 132552080
(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 70085517
(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid
CID 18659799
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 145457336
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127
(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
CID 68713650
(2S,3S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 95476727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid (CID 158544493) is (2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C(Cc1ccccc1)OSC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid?
The InChIKey is HOYBMKTWOWBDFC-LOACHALJSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-12(2)15(17(21)22)19-16(20)14(23-24-18(3,4)5)11-13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3,(H,19,20)(H,21,22)/t14?,15-/m0/s1.
What are the key properties of (2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid has a molecular weight of 353.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 158544493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).