Boc-Val-Val-Ala-OBn

Name: Boc-Val-Val-Ala-OBn — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₃₉N₃O₆ — CID 46210859

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACbenzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate

SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C

InChIInChI=1S/C25H39N3O6/c1-15(2)19(27-22(30)20(16(3)4)28-24(32)34-25(6,7)8)21(29)26-17(5)23(31)33-14-18-12-10-9-11-13-18/h9-13,15-17,19-20H,14H2,1-8H3,(H,26,29)(H,27,30)(H,28,32)/t17-,19-,20-/m0/s1

InChIKeyMORKHAHSFLKJKZ-IHPCNDPISA-N

MW477.60 g/mol

LogP2.92

Rot. Bonds10

About Boc-Val-Val-Ala-OBn

Boc-Val-Val-Ala-OBn (PubChem CID 46210859) has the molecular formula C₂₅H₃₉N₃O₆ and a molecular weight of 477.60 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Name	Boc-Val-Val-Ala-OBn
PubChem CID	46210859
Molecular Formula	C₂₅H₃₉N₃O₆
Molecular Weight	477.60 g/mol
Exact Mass	477.28
IUPAC Name	benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
SMILES	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChI	InChI=1S/C25H39N3O6/c1-15(2)19(27-22(30)20(16(3)4)28-24(32)34-25(6,7)8)21(29)26-17(5)23(31)33-14-18-12-10-9-11-13-18/h9-13,15-17,19-20H,14H2,1-8H3,(H,26,29)(H,27,30)(H,28,32)/t17-,19-,20-/m0/s1
InChIKey	MORKHAHSFLKJKZ-IHPCNDPISA-N
XLogP	2.92
TPSA	122.83 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Boc-Val-Val-Ala-OBn?

The IUPAC name of Boc-Val-Val-Ala-OBn (CID 46210859) is benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate.

What is the SMILES notation for Boc-Val-Val-Ala-OBn?

The canonical SMILES for Boc-Val-Val-Ala-OBn is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of Boc-Val-Val-Ala-OBn?

The InChIKey is MORKHAHSFLKJKZ-IHPCNDPISA-N. The full InChI is InChI=1S/C25H39N3O6/c1-15(2)19(27-22(30)20(16(3)4)28-24(32)34-25(6,7)8)21(29)26-17(5)23(31)33-14-18-12-10-9-11-13-18/h9-13,15-17,19-20H,14H2,1-8H3,(H,26,29)(H,27,30)(H,28,32)/t17-,19-,20-/m0/s1.

What are the key properties of Boc-Val-Val-Ala-OBn?

Boc-Val-Val-Ala-OBn has a molecular weight of 477.60 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Boc-Val-Val-Ala-OBn is sourced from PubChem (CID 46210859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 46210859 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.