(2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid

C19H22ClN5O8S — CID 57128445

About (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid

(2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (PubChem CID 57128445) has the molecular formula C19H22ClN5O8S and a molecular weight of 515.93 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
• PubChem CID: 57128445
• Molecular Formula: C19H22ClN5O8S
• Molecular Weight: 515.93 g/mol
• Exact Mass: 515.09
• IUPAC Name: (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
• SMILES: NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)O)cc1
• InChI: InChI=1S/C19H22ClN5O8S/c20-15-7-6-14(11-17(15)25(28)29)34(30,31)24-16(18(26)27)10-12-2-4-13(5-3-12)32-8-1-9-33-23-19(21)22/h2-7,11,16,24H,1,8-10H2,(H,26,27)(H4,21,22,23)/t16-/m0/s1
• InChIKey: BLCVRNAYQPBTAX-INIZCTEOSA-N
• XLogP: 1.20
• TPSA: 209.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.93
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (CID 57128445) is (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?

The InChIKey is BLCVRNAYQPBTAX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22ClN5O8S/c20-15-7-6-14(11-17(15)25(28)29)34(30,31)24-16(18(26)27)10-12-2-4-13(5-3-12)32-8-1-9-33-23-19(21)22/h2-7,11,16,24H,1,8-10H2,(H,26,27)(H4,21,22,23)/t16-/m0/s1.

What are the key properties of (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?

(2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid has a molecular weight of 515.93 g/mol, XLogP of 1.20, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 57128445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).