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

C22H32N2O5S — CID 58724689

IUPAC(2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid
SMILESN[C@H](C(=O)O)C(c1ccccc1)C1C2CC3CC(C2)C(NCCCS(=O)(=O)O)C1C3
InChIInChI=1S/C22H32N2O5S/c23-20(22(25)26)19(14-5-2-1-3-6-14)18-15-9-13-10-16(12-15)21(17(18)11-13)24-7-4-8-30(27,28)29/h1-3,5-6,13,15-21,24H,4,7-12,23H2,(H,25,26)(H,27,28,29)/t13?,15?,16?,17?,18?,19?,20-,21?/m0/s1
InChIKeyOHQAPSFQSCYPPR-NWHARKKHSA-N
MW436.57 g/mol
LogP2.10
Rot. Bonds9

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

(2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid (PubChem CID 58724689) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is (2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid
PubChem CID58724689
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name(2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid
SMILESN[C@H](C(=O)O)C(c1ccccc1)C1C2CC3CC(C2)C(NCCCS(=O)(=O)O)C1C3
InChIInChI=1S/C22H32N2O5S/c23-20(22(25)26)19(14-5-2-1-3-6-14)18-15-9-13-10-16(12-15)21(17(18)11-13)24-7-4-8-30(27,28)29/h1-3,5-6,13,15-21,24H,4,7-12,23H2,(H,25,26)(H,27,28,29)/t13?,15?,16?,17?,18?,19?,20-,21?/m0/s1
InChIKeyOHQAPSFQSCYPPR-NWHARKKHSA-N
XLogP2.10
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 ≤ 52.10
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-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid (CID 58724689) is (2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid is N[C@H](C(=O)O)C(c1ccccc1)C1C2CC3CC(C2)C(NCCCS(=O)(=O)O)C1C3.
What is the InChIKey of (2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid?
The InChIKey is OHQAPSFQSCYPPR-NWHARKKHSA-N. The full InChI is InChI=1S/C22H32N2O5S/c23-20(22(25)26)19(14-5-2-1-3-6-14)18-15-9-13-10-16(12-15)21(17(18)11-13)24-7-4-8-30(27,28)29/h1-3,5-6,13,15-21,24H,4,7-12,23H2,(H,25,26)(H,27,28,29)/t13?,15?,16?,17?,18?,19?,20-,21?/m0/s1.
What are the key properties of (2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid?
(2S)-2-amino-3-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid has a molecular weight of 436.57 g/mol, XLogP of 2.10, 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-phenyl-3-[4-(3-sulfopropylamino)-2-adamantyl]propanoic acid is sourced from PubChem (CID 58724689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).