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

C27H31N3O4S — CID 25038900

IUPACtert-butyl N-[(2S)-1-[[(4-anilinophenyl)-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(Nc2ccccc2)cc1
InChIInChI=1S/C27H31N3O4S/c1-27(2,3)34-26(32)29-24(19-20-11-7-5-8-12-20)25(31)30-35(4,33)23-17-15-22(16-18-23)28-21-13-9-6-10-14-21/h5-18,24,28H,19H2,1-4H3,(H,29,32)/t24-,35-/m0/s1
InChIKeyDNKOIBKYWOMYPU-AOXBRHMESA-N
MW493.63 g/mol
LogP5.55
Rot. Bonds7

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

tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 25038900) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID25038900
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Nametert-butyl N-[(2S)-1-[[(4-anilinophenyl)-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(Nc2ccccc2)cc1
InChIInChI=1S/C27H31N3O4S/c1-27(2,3)34-26(32)29-24(19-20-11-7-5-8-12-20)25(31)30-35(4,33)23-17-15-22(16-18-23)28-21-13-9-6-10-14-21/h5-18,24,28H,19H2,1-4H3,(H,29,32)/t24-,35-/m0/s1
InChIKeyDNKOIBKYWOMYPU-AOXBRHMESA-N
XLogP5.55
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25035281
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
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2S)-1-methylsulfonyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57214273
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195
(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
CID 122671557
tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate
CID 134920551
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 25038900) is tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-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(Nc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is DNKOIBKYWOMYPU-AOXBRHMESA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-27(2,3)34-26(32)29-24(19-20-11-7-5-8-12-20)25(31)30-35(4,33)23-17-15-22(16-18-23)28-21-13-9-6-10-14-21/h5-18,24,28H,19H2,1-4H3,(H,29,32)/t24-,35-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 493.63 g/mol, XLogP of 5.55, 7 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-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 25038900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).