4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid

C24H32N2O10S2 — CID 102204347

IUPAC4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid
SMILESN[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)OCCCCCCOC(=O)[C@@H](N)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H32N2O10S2/c25-21(15-17-5-9-19(10-6-17)37(29,30)31)23(27)35-13-3-1-2-4-14-36-24(28)22(26)16-18-7-11-20(12-8-18)38(32,33)34/h5-12,21-22H,1-4,13-16,25-26H2,(H,29,30,31)(H,32,33,34)/t21-,22-/m0/s1
InChIKeyRZYDLZXIIDRUKM-VXKWHMMOSA-N
MW572.66 g/mol
LogP1.27
Rot. Bonds15

About 4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid

4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid (PubChem CID 102204347) has the molecular formula C24H32N2O10S2 and a molecular weight of 572.66 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid
PubChem CID102204347
Molecular FormulaC24H32N2O10S2
Molecular Weight572.66 g/mol
Exact Mass572.15
IUPAC Name4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid
SMILESN[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)OCCCCCCOC(=O)[C@@H](N)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H32N2O10S2/c25-21(15-17-5-9-19(10-6-17)37(29,30)31)23(27)35-13-3-1-2-4-14-36-24(28)22(26)16-18-7-11-20(12-8-18)38(32,33)34/h5-12,21-22H,1-4,13-16,25-26H2,(H,29,30,31)(H,32,33,34)/t21-,22-/m0/s1
InChIKeyRZYDLZXIIDRUKM-VXKWHMMOSA-N
XLogP1.27
TPSA213.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid?
The IUPAC name of 4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid (CID 102204347) is 4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid is N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)OCCCCCCOC(=O)[C@@H](N)Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid?
The InChIKey is RZYDLZXIIDRUKM-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H32N2O10S2/c25-21(15-17-5-9-19(10-6-17)37(29,30)31)23(27)35-13-3-1-2-4-14-36-24(28)22(26)16-18-7-11-20(12-8-18)38(32,33)34/h5-12,21-22H,1-4,13-16,25-26H2,(H,29,30,31)(H,32,33,34)/t21-,22-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid?
4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid has a molecular weight of 572.66 g/mol, XLogP of 1.27, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid is sourced from PubChem (CID 102204347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).