(2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid

C22H32N2O5S — CID 58724696

IUPAC(2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C2C3CC4CC(C3)C(NCCCS(=O)(=O)O)C2C4)cc1)C(=O)O
InChIInChI=1S/C22H32N2O5S/c23-19(22(25)26)11-13-2-4-15(5-3-13)20-16-8-14-9-17(12-16)21(18(20)10-14)24-6-1-7-30(27,28)29/h2-5,14,16-21,24H,1,6-12,23H2,(H,25,26)(H,27,28,29)/t14?,16?,17?,18?,19-,20?,21?/m0/s1
InChIKeyYXPZQGNJKXQJGI-RUFOADSNSA-N
MW436.57 g/mol
LogP2.03
Rot. Bonds9

About (2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid (PubChem CID 58724696) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid
PubChem CID58724696
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name(2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C2C3CC4CC(C3)C(NCCCS(=O)(=O)O)C2C4)cc1)C(=O)O
InChIInChI=1S/C22H32N2O5S/c23-19(22(25)26)11-13-2-4-15(5-3-13)20-16-8-14-9-17(12-16)21(18(20)10-14)24-6-1-7-30(27,28)29/h2-5,14,16-21,24H,1,6-12,23H2,(H,25,26)(H,27,28,29)/t14?,16?,17?,18?,19-,20?,21?/m0/s1
InChIKeyYXPZQGNJKXQJGI-RUFOADSNSA-N
XLogP2.03
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid (CID 58724696) is (2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid is N[C@@H](Cc1ccc(C2C3CC4CC(C3)C(NCCCS(=O)(=O)O)C2C4)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid?
The InChIKey is YXPZQGNJKXQJGI-RUFOADSNSA-N. The full InChI is InChI=1S/C22H32N2O5S/c23-19(22(25)26)11-13-2-4-15(5-3-13)20-16-8-14-9-17(12-16)21(18(20)10-14)24-6-1-7-30(27,28)29/h2-5,14,16-21,24H,1,6-12,23H2,(H,25,26)(H,27,28,29)/t14?,16?,17?,18?,19-,20?,21?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid has a molecular weight of 436.57 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-(3-sulfopropylamino)-2-adamantyl]phenyl]propanoic acid is sourced from PubChem (CID 58724696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).