(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid

C17H30N2O6S — CID 147425712

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC1CN(C(=O)OC(C)(C)C)CS1)C(=O)O
InChIInChI=1S/C17H30N2O6S/c1-16(2,3)24-14(22)18-12(13(20)21)8-7-11-9-19(10-26-11)15(23)25-17(4,5)6/h11-12H,7-10H2,1-6H3,(H,18,22)(H,20,21)/t11?,12-/m0/s1
InChIKeyDTIRUDVLHQCOMV-KIYNQFGBSA-N
MW390.50 g/mol
LogP3.05
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid (PubChem CID 147425712) has the molecular formula C17H30N2O6S and a molecular weight of 390.50 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid
PubChem CID147425712
Molecular FormulaC17H30N2O6S
Molecular Weight390.50 g/mol
Exact Mass390.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC1CN(C(=O)OC(C)(C)C)CS1)C(=O)O
InChIInChI=1S/C17H30N2O6S/c1-16(2,3)24-14(22)18-12(13(20)21)8-7-11-9-19(10-26-11)15(23)25-17(4,5)6/h11-12H,7-10H2,1-6H3,(H,18,22)(H,20,21)/t11?,12-/m0/s1
InChIKeyDTIRUDVLHQCOMV-KIYNQFGBSA-N
XLogP3.05
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 125180523
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
(2R)-5-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 165163536
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
(2S)-4-(diethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 95298292
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2R)-5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 13190153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid (CID 147425712) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC1CN(C(=O)OC(C)(C)C)CS1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid?
The InChIKey is DTIRUDVLHQCOMV-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H30N2O6S/c1-16(2,3)24-14(22)18-12(13(20)21)8-7-11-9-19(10-26-11)15(23)25-17(4,5)6/h11-12H,7-10H2,1-6H3,(H,18,22)(H,20,21)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid has a molecular weight of 390.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid is sourced from PubChem (CID 147425712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).