(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid

C18H21NO4S — CID 54317940

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H21NO4S/c1-18(2,3)23-17(22)19-15(16(20)21)11-24-14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeySPOKENJLTFUGBD-HNNXBMFYSA-N
MW347.44 g/mol
LogP3.91
Rot. Bonds5

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid (PubChem CID 54317940) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
PubChem CID54317940
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H21NO4S/c1-18(2,3)23-17(22)19-15(16(20)21)11-24-14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeySPOKENJLTFUGBD-HNNXBMFYSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
3-[(2,6-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104984956
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
(4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid
CID 67898122
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
CID 102311888
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid (CID 54317940) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](CSc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid?
The InChIKey is SPOKENJLTFUGBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-18(2,3)23-17(22)19-15(16(20)21)11-24-14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 54317940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).