tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate

C25H39N3O6 — CID 10600699

IUPACtert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COc1ccccc1
InChIInChI=1S/C25H39N3O6/c1-16(2)22(26)24(32)28-13-9-12-19(28)23(31)27-18(14-21(30)34-25(3,4)5)20(29)15-33-17-10-7-6-8-11-17/h6-8,10-11,16,18-20,22,29H,9,12-15,26H2,1-5H3,(H,27,31)/t18-,19-,20?,22-/m0/s1
InChIKeyITKHUHQYUHSJIW-RZTUXSPFSA-N
MW477.60 g/mol
LogP1.62
Rot. Bonds10

About tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate

tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate (PubChem CID 10600699) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate
PubChem CID10600699
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Nametert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COc1ccccc1
InChIInChI=1S/C25H39N3O6/c1-16(2)22(26)24(32)28-13-9-12-19(28)23(31)27-18(14-21(30)34-25(3,4)5)20(29)15-33-17-10-7-6-8-11-17/h6-8,10-11,16,18-20,22,29H,9,12-15,26H2,1-5H3,(H,27,31)/t18-,19-,20?,22-/m0/s1
InChIKeyITKHUHQYUHSJIW-RZTUXSPFSA-N
XLogP1.62
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate (CID 10600699) is tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate?
The InChIKey is ITKHUHQYUHSJIW-RZTUXSPFSA-N. The full InChI is InChI=1S/C25H39N3O6/c1-16(2)22(26)24(32)28-13-9-12-19(28)23(31)27-18(14-21(30)34-25(3,4)5)20(29)15-33-17-10-7-6-8-11-17/h6-8,10-11,16,18-20,22,29H,9,12-15,26H2,1-5H3,(H,27,31)/t18-,19-,20?,22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate?
tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate has a molecular weight of 477.60 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate is sourced from PubChem (CID 10600699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).