sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate

C33H37N4NaO9S — CID 155320799

About sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate

sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate (PubChem CID 155320799) has the molecular formula C33H37N4NaO9S and a molecular weight of 688.73 g/mol. Its IUPAC name is sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate
• PubChem CID: 155320799
• Molecular Formula: C33H37N4NaO9S
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.22
• IUPAC Name: sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.[Na+]
• InChI: InChI=1S/C33H38N4O9S.Na/c1-19(2)29(32(41)34-20(3)30(39)35-22-14-12-21(16-38)13-15-22)37-31(40)28(18-47(43,44)45)36-33(42)46-17-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27;/h4-15,19-20,27-29,38H,16-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)(H,43,44,45);/q;+1/p-1/t20-,28-,29-;/m0./s1
• InChIKey: NZOVZTZEOCBHOM-MFOSRBIUSA-M
• XLogP: -0.78
• TPSA: 203.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate?

The IUPAC name of sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate (CID 155320799) is sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate.

What is the SMILES notation for sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate?

The canonical SMILES for sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate is CC(C)[C@H](NC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.[Na+].

What is the InChIKey of sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate?

The InChIKey is NZOVZTZEOCBHOM-MFOSRBIUSA-M. The full InChI is InChI=1S/C33H38N4O9S.Na/c1-19(2)29(32(41)34-20(3)30(39)35-22-14-12-21(16-38)13-15-22)37-31(40)28(18-47(43,44)45)36-33(42)46-17-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27;/h4-15,19-20,27-29,38H,16-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)(H,43,44,45);/q;+1/p-1/t20-,28-,29-;/m0./s1.

What are the key properties of sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate?

sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate has a molecular weight of 688.73 g/mol, XLogP of -0.78, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 155320799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).