(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

C17H30N2O7S — CID 131737339

About (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 131737339) has the molecular formula C17H30N2O7S and a molecular weight of 406.50 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 131737339
• Molecular Formula: C17H30N2O7S
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.18
• IUPAC Name: (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C17H30N2O7S/c1-16(2,3)25-12(20)8-7-10(19-15(24)26-17(4,5)6)13(21)18-11(9-27)14(22)23/h10-11,27H,7-9H2,1-6H3,(H,18,21)(H,19,24)(H,22,23)/t10-,11-/m0/s1
• InChIKey: GQXMWLCRLXEFCS-QWRGUYRKSA-N
• XLogP: 1.50
• TPSA: 131.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.50
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
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)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (CID 131737339) is (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is GQXMWLCRLXEFCS-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H30N2O7S/c1-16(2,3)25-12(20)8-7-10(19-15(24)26-17(4,5)6)13(21)18-11(9-27)14(22)23/h10-11,27H,7-9H2,1-6H3,(H,18,21)(H,19,24)(H,22,23)/t10-,11-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 406.50 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 131737339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).