(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

C26H33N3O7S — CID 10324753

About (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 10324753) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 10324753
• Molecular Formula: C26H33N3O7S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.20
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C26H33N3O7S/c1-26(2,3)36-25(35)29-20(14-17-9-11-18(30)12-10-17)23(32)27-19(13-16-7-5-4-6-8-16)22(31)28-21(15-37)24(33)34/h4-12,19-21,30,37H,13-15H2,1-3H3,(H,27,32)(H,28,31)(H,29,35)(H,33,34)/t19-,20+,21-/m0/s1
• InChIKey: YSNFTNHTIDTYQW-HBMCJLEFSA-N
• XLogP: 2.05
• TPSA: 154.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 10324753) is (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is YSNFTNHTIDTYQW-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-26(2,3)36-25(35)29-20(14-17-9-11-18(30)12-10-17)23(32)27-19(13-16-7-5-4-6-8-16)22(31)28-21(15-37)24(33)34/h4-12,19-21,30,37H,13-15H2,1-3H3,(H,27,32)(H,28,31)(H,29,35)(H,33,34)/t19-,20+,21-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 531.63 g/mol, XLogP of 2.05, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10324753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).