tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C23H31ClN2O6S — CID 177219509

IUPACtert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCSCCC(=O)c1noc2cc(Cl)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31ClN2O6S/c1-22(2,3)30-20(28)16(25-21(29)31-23(4,5)6)9-11-33-12-10-17(27)19-15-8-7-14(24)13-18(15)32-26-19/h7-8,13,16H,9-12H2,1-6H3,(H,25,29)/t16-/m0/s1
InChIKeySRRMBQGQVRGMGR-INIZCTEOSA-N
MW499.03 g/mol
LogP5.41
Rot. Bonds9

About tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 177219509) has the molecular formula C23H31ClN2O6S and a molecular weight of 499.03 g/mol. Its IUPAC name is tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID177219509
Molecular FormulaC23H31ClN2O6S
Molecular Weight499.03 g/mol
Exact Mass498.16
IUPAC Nametert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCSCCC(=O)c1noc2cc(Cl)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31ClN2O6S/c1-22(2,3)30-20(28)16(25-21(29)31-23(4,5)6)9-11-33-12-10-17(27)19-15-8-7-14(24)13-18(15)32-26-19/h7-8,13,16H,9-12H2,1-6H3,(H,25,29)/t16-/m0/s1
InChIKeySRRMBQGQVRGMGR-INIZCTEOSA-N
XLogP5.41
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 51355464
ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
tert-butyl N-(5-chloro-1,2-benzoxazol-3-yl)carbamate
CID 102538020
methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 4598855
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170770042
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
(2R)-5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487579
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 146158897

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 177219509) is tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CCSCCC(=O)c1noc2cc(Cl)ccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is SRRMBQGQVRGMGR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31ClN2O6S/c1-22(2,3)30-20(28)16(25-21(29)31-23(4,5)6)9-11-33-12-10-17(27)19-15-8-7-14(24)13-18(15)32-26-19/h7-8,13,16H,9-12H2,1-6H3,(H,25,29)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 499.03 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[3-(6-chloro-1,2-benzoxazol-3-yl)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 177219509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).