tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H33N3O4S — CID 25035281

IUPACtert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N=[S@@](C)(=O)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C28H33N3O4S/c1-28(2,3)35-27(33)30-25(19-21-11-7-5-8-12-21)26(32)31-36(4,34)24-17-15-23(16-18-24)29-20-22-13-9-6-10-14-22/h5-18,25,29H,19-20H2,1-4H3,(H,30,33)/t25-,36-/m0/s1
InChIKeyOQRCXSPTMNPGIT-CZTRJMPPSA-N
MW507.66 g/mol
LogP5.42
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 25035281) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID25035281
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Nametert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N=[S@@](C)(=O)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C28H33N3O4S/c1-28(2,3)35-27(33)30-25(19-21-11-7-5-8-12-21)26(32)31-36(4,34)24-17-15-23(16-18-24)29-20-22-13-9-6-10-14-22/h5-18,25,29H,19-20H2,1-4H3,(H,30,33)/t25-,36-/m0/s1
InChIKeyOQRCXSPTMNPGIT-CZTRJMPPSA-N
XLogP5.42
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25038900
tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25039081
tert-butyl N-[(2S)-1-methylsulfonyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57214273
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
CID 101486195
CID 101486195
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 25035281) is tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N=[S@@](C)(=O)c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OQRCXSPTMNPGIT-CZTRJMPPSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-28(2,3)35-27(33)30-25(19-21-11-7-5-8-12-21)26(32)31-36(4,34)24-17-15-23(16-18-24)29-20-22-13-9-6-10-14-22/h5-18,25,29H,19-20H2,1-4H3,(H,30,33)/t25-,36-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 507.66 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 25035281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).