(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid

C31H31N2O10S- — CID 10145847

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid (PubChem CID 10145847) has the molecular formula C31H31N2O10S- and a molecular weight of 623.66 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid
• PubChem CID: 10145847
• Molecular Formula: C31H31N2O10S-
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.17
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid
• SMILES: CC(C)(C)OC(=O)C(OC(=O)SC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)c1ccccc1N([O-])O
• InChI: InChI=1S/C31H31N2O10S/c1-31(2,3)43-28(36)26(22-14-8-9-15-25(22)33(39)40)42-30(38)44-17-24(27(34)35)32-29(37)41-16-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h4-15,23-24,26,39H,16-17H2,1-3H3,(H,32,37)(H,34,35)/q-1/t24-,26?/m1/s1
• InChIKey: YLZRLBIKZRWTCK-RMVMEJTISA-N
• XLogP: 5.62
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid (CID 10145847) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid is CC(C)(C)OC(=O)C(OC(=O)SC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)c1ccccc1N([O-])O.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid?

The InChIKey is YLZRLBIKZRWTCK-RMVMEJTISA-N. The full InChI is InChI=1S/C31H31N2O10S/c1-31(2,3)43-28(36)26(22-14-8-9-15-25(22)33(39)40)42-30(38)44-17-24(27(34)35)32-29(37)41-16-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h4-15,23-24,26,39H,16-17H2,1-3H3,(H,32,37)(H,34,35)/q-1/t24-,26?/m1/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid has a molecular weight of 623.66 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylsulfanylpropanoic acid is sourced from PubChem (CID 10145847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).