(2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid

C21H28ClN4O8P — CID 11692262

About (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid

(2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid (PubChem CID 11692262) has the molecular formula C21H28ClN4O8P and a molecular weight of 530.90 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid
• PubChem CID: 11692262
• Molecular Formula: C21H28ClN4O8P
• Molecular Weight: 530.90 g/mol
• Exact Mass: 530.13
• IUPAC Name: (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid
• SMILES: CC(=O)N[C@@H](Cc1ccc(NP(=O)(OCc2ccc([N+](=O)[O-])o2)N(C)CCCCCl)cc1)C(=O)O
• InChI: InChI=1S/C21H28ClN4O8P/c1-15(27)23-19(21(28)29)13-16-5-7-17(8-6-16)24-35(32,25(2)12-4-3-11-22)33-14-18-9-10-20(34-18)26(30)31/h5-10,19H,3-4,11-14H2,1-2H3,(H,23,27)(H,24,32)(H,28,29)/t19-,35?/m0/s1
• InChIKey: STDZSZPRCDOLNJ-WUTYVCDSSA-N
• XLogP: 4.01
• TPSA: 164.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.90
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid (CID 11692262) is (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(NP(=O)(OCc2ccc([N+](=O)[O-])o2)N(C)CCCCCl)cc1)C(=O)O.

What is the InChIKey of (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid?

The InChIKey is STDZSZPRCDOLNJ-WUTYVCDSSA-N. The full InChI is InChI=1S/C21H28ClN4O8P/c1-15(27)23-19(21(28)29)13-16-5-7-17(8-6-16)24-35(32,25(2)12-4-3-11-22)33-14-18-9-10-20(34-18)26(30)31/h5-10,19H,3-4,11-14H2,1-2H3,(H,23,27)(H,24,32)(H,28,29)/t19-,35?/m0/s1.

What are the key properties of (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid?

(2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid has a molecular weight of 530.90 g/mol, XLogP of 4.01, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid is sourced from PubChem (CID 11692262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).