tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate

C28H32N4O4S2 — CID 134426509

IUPACtert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate
SMILESCc1nc([C@H](Cc2ccc(NSO)cc2)Nc2ncc([C@H](Cc3ccccc3)C(=O)OC(C)(C)C)o2)cs1
InChIInChI=1S/C28H32N4O4S2/c1-18-30-24(17-37-18)23(15-20-10-12-21(13-11-20)32-38-34)31-27-29-16-25(35-27)22(26(33)36-28(2,3)4)14-19-8-6-5-7-9-19/h5-13,16-17,22-23,32,34H,14-15H2,1-4H3,(H,29,31)/t22-,23-/m0/s1
InChIKeyRSRDYGVGEKKNPR-GOTSBHOMSA-N
MW552.72 g/mol
LogP7.04
Rot. Bonds11

About tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate

tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate (PubChem CID 134426509) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate
PubChem CID134426509
Molecular FormulaC28H32N4O4S2
Molecular Weight552.72 g/mol
Exact Mass552.19
IUPAC Nametert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate
SMILESCc1nc([C@H](Cc2ccc(NSO)cc2)Nc2ncc([C@H](Cc3ccccc3)C(=O)OC(C)(C)C)o2)cs1
InChIInChI=1S/C28H32N4O4S2/c1-18-30-24(17-37-18)23(15-20-10-12-21(13-11-20)32-38-34)31-27-29-16-25(35-27)22(26(33)36-28(2,3)4)14-19-8-6-5-7-9-19/h5-13,16-17,22-23,32,34H,14-15H2,1-4H3,(H,29,31)/t22-,23-/m0/s1
InChIKeyRSRDYGVGEKKNPR-GOTSBHOMSA-N
XLogP7.04
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(2-methyl-1,3-thiazol-4-yl)-2-phenylethanamine
CID 105084395
tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 97184367
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole
CID 134173671
tert-butyl N-[(1R)-2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 125181056
tert-butyl N-[4-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]phenyl]carbamate
CID 103936100
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate
CID 175260183
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148
N-[(1R)-1,2-diphenylethyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 52529905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate (CID 134426509) is tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate is Cc1nc([C@H](Cc2ccc(NSO)cc2)Nc2ncc([C@H](Cc3ccccc3)C(=O)OC(C)(C)C)o2)cs1.
What is the InChIKey of tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate?
The InChIKey is RSRDYGVGEKKNPR-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c1-18-30-24(17-37-18)23(15-20-10-12-21(13-11-20)32-38-34)31-27-29-16-25(35-27)22(26(33)36-28(2,3)4)14-19-8-6-5-7-9-19/h5-13,16-17,22-23,32,34H,14-15H2,1-4H3,(H,29,31)/t22-,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate?
tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate has a molecular weight of 552.72 g/mol, XLogP of 7.04, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[[(1S)-2-[4-(hydroxysulfanylamino)phenyl]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]-3-phenylpropanoate is sourced from PubChem (CID 134426509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).