(2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid

C32H37NO6S — CID 22827115

IUPAC(2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid
SMILESCOC(=O)N(C1c2cc(C(C)(C)C)ccc2S(=O)(=O)c2ccc(C(C)(C)C)cc21)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H37NO6S/c1-31(2,3)21-13-15-26-23(18-21)28(24-19-22(32(4,5)6)14-16-27(24)40(26,37)38)33(30(36)39-7)25(29(34)35)17-20-11-9-8-10-12-20/h8-16,18-19,25,28H,17H2,1-7H3,(H,34,35)/t25-/m0/s1
InChIKeyVBHBUCAZWSYFDV-VWLOTQADSA-N
MW563.72 g/mol
LogP6.28
Rot. Bonds5

About (2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid

(2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 22827115) has the molecular formula C32H37NO6S and a molecular weight of 563.72 g/mol. Its IUPAC name is (2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID22827115
Molecular FormulaC32H37NO6S
Molecular Weight563.72 g/mol
Exact Mass563.23
IUPAC Name(2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid
SMILESCOC(=O)N(C1c2cc(C(C)(C)C)ccc2S(=O)(=O)c2ccc(C(C)(C)C)cc21)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H37NO6S/c1-31(2,3)21-13-15-26-23(18-21)28(24-19-22(32(4,5)6)14-16-27(24)40(26,37)38)33(30(36)39-7)25(29(34)35)17-20-11-9-8-10-12-20/h8-16,18-19,25,28H,17H2,1-7H3,(H,34,35)/t25-/m0/s1
InChIKeyVBHBUCAZWSYFDV-VWLOTQADSA-N
XLogP6.28
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 76853877
(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 68886027
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
CID 53394977
(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 69014238
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]non-8-enoic acid
CID 138544790
CID 160513351
CID 160513351
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid (CID 22827115) is (2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid is COC(=O)N(C1c2cc(C(C)(C)C)ccc2S(=O)(=O)c2ccc(C(C)(C)C)cc21)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is VBHBUCAZWSYFDV-VWLOTQADSA-N. The full InChI is InChI=1S/C32H37NO6S/c1-31(2,3)21-13-15-26-23(18-21)28(24-19-22(32(4,5)6)14-16-27(24)40(26,37)38)33(30(36)39-7)25(29(34)35)17-20-11-9-8-10-12-20/h8-16,18-19,25,28H,17H2,1-7H3,(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid?
(2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 563.72 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22827115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).