tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

C22H33N5O3S — CID 59361202

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 59361202) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
• PubChem CID: 59361202
• Molecular Formula: C22H33N5O3S
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.23
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
• SMILES: C[C@H](NC[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)c1ccc(N)cc1
• InChI: InChI=1S/C22H33N5O3S/c1-14(16-6-8-17(23)9-7-16)26-20(28)15(2)24-11-18(10-19-12-31-13-25-19)27-21(29)30-22(3,4)5/h6-9,12-15,18,24H,10-11,23H2,1-5H3,(H,26,28)(H,27,29)/t14-,15+,18+/m1/s1
• InChIKey: WSHXNQRDARGZBC-VKJFTORMSA-N
• XLogP: 3.02
• TPSA: 118.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 59361202) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is C[C@H](NC[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)c1ccc(N)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?

The InChIKey is WSHXNQRDARGZBC-VKJFTORMSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-14(16-6-8-17(23)9-7-16)26-20(28)15(2)24-11-18(10-19-12-31-13-25-19)27-21(29)30-22(3,4)5/h6-9,12-15,18,24H,10-11,23H2,1-5H3,(H,26,28)(H,27,29)/t14-,15+,18+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 447.61 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 59361202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).