tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C30H43N3O5S — CID 14208564

About tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 14208564) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 14208564
• Molecular Formula: C30H43N3O5S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.29
• IUPAC Name: tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CSCC[C@@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C30H43N3O5S/c1-20-17-23(34)18-21(2)24(20)19-26(33-29(37)38-30(3,4)5)28(36)32-25(14-16-39-6)27(35)31-15-10-13-22-11-8-7-9-12-22/h7-9,11-12,17-18,25-26,34H,10,13-16,19H2,1-6H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26+/m1/s1
• InChIKey: CVLWOCKXIAJDJF-FTJBHMTQSA-N
• XLogP: 4.43
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 14208564) is tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CSCC[C@@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C)C(=O)NCCCc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is CVLWOCKXIAJDJF-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-20-17-23(34)18-21(2)24(20)19-26(33-29(37)38-30(3,4)5)28(36)32-25(14-16-39-6)27(35)31-15-10-13-22-11-8-7-9-12-22/h7-9,11-12,17-18,25-26,34H,10,13-16,19H2,1-6H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 557.76 g/mol, XLogP of 4.43, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 14208564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).