(2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid

C18H20ClNO3S — CID 91267967

IUPAC(2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2cc(Cl)ccc2c1)C(=O)S
InChIInChI=1S/C18H20ClNO3S/c1-18(2,3)23-17(22)20-15(16(21)24)9-11-4-5-13-10-14(19)7-6-12(13)8-11/h4-8,10,15H,9H2,1-3H3,(H,20,22)(H,21,24)/t15-/m0/s1
InChIKeySHXJQQLDWIZKJL-HNNXBMFYSA-N
MW365.88 g/mol
LogP4.39
Rot. Bonds4

About (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid

(2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid (PubChem CID 91267967) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid.

Molecular Properties

Compound Name(2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
PubChem CID91267967
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name(2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2cc(Cl)ccc2c1)C(=O)S
InChIInChI=1S/C18H20ClNO3S/c1-18(2,3)23-17(22)20-15(16(21)24)9-11-4-5-13-10-14(19)7-6-12(13)8-11/h4-8,10,15H,9H2,1-3H3,(H,20,22)(H,21,24)/t15-/m0/s1
InChIKeySHXJQQLDWIZKJL-HNNXBMFYSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69119510
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
tert-butyl N-[(2R)-1-(diethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 11624892
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135078437
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 169042746

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid?
The IUPAC name of (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid (CID 91267967) is (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid.
What is the SMILES notation for (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid?
The canonical SMILES for (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc2cc(Cl)ccc2c1)C(=O)S.
What is the InChIKey of (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid?
The InChIKey is SHXJQQLDWIZKJL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-18(2,3)23-17(22)20-15(16(21)24)9-11-4-5-13-10-14(19)7-6-12(13)8-11/h4-8,10,15H,9H2,1-3H3,(H,20,22)(H,21,24)/t15-/m0/s1.
What are the key properties of (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid?
(2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid has a molecular weight of 365.88 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid is sourced from PubChem (CID 91267967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).