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

C23H33NO5S — CID 58052731

IUPAC(2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid
SMILESN[C@H](C(=O)O)C(c1ccccc1)C1C2CC3CC(C2)C(CCCCS(=O)(=O)O)C1C3
InChIInChI=1S/C23H33NO5S/c24-22(23(25)26)21(15-6-2-1-3-7-15)20-17-11-14-10-16(13-17)18(19(20)12-14)8-4-5-9-30(27,28)29/h1-3,6-7,14,16-22H,4-5,8-13,24H2,(H,25,26)(H,27,28,29)/t14?,16?,17?,18?,19?,20?,21?,22-/m0/s1
InChIKeyQOJZPHLDBBRUPA-HQUMYGISSA-N
MW435.59 g/mol
LogP3.54
Rot. Bonds9

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

(2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid (PubChem CID 58052731) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is (2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid
PubChem CID58052731
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name(2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid
SMILESN[C@H](C(=O)O)C(c1ccccc1)C1C2CC3CC(C2)C(CCCCS(=O)(=O)O)C1C3
InChIInChI=1S/C23H33NO5S/c24-22(23(25)26)21(15-6-2-1-3-7-15)20-17-11-14-10-16(13-17)18(19(20)12-14)8-4-5-9-30(27,28)29/h1-3,6-7,14,16-22H,4-5,8-13,24H2,(H,25,26)(H,27,28,29)/t14?,16?,17?,18?,19?,20?,21?,22-/m0/s1
InChIKeyQOJZPHLDBBRUPA-HQUMYGISSA-N
XLogP3.54
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-sulfobutyl)-2-adamantyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid (CID 58052731) is (2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid is N[C@H](C(=O)O)C(c1ccccc1)C1C2CC3CC(C2)C(CCCCS(=O)(=O)O)C1C3.
What is the InChIKey of (2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid?
The InChIKey is QOJZPHLDBBRUPA-HQUMYGISSA-N. The full InChI is InChI=1S/C23H33NO5S/c24-22(23(25)26)21(15-6-2-1-3-7-15)20-17-11-14-10-16(13-17)18(19(20)12-14)8-4-5-9-30(27,28)29/h1-3,6-7,14,16-22H,4-5,8-13,24H2,(H,25,26)(H,27,28,29)/t14?,16?,17?,18?,19?,20?,21?,22-/m0/s1.
What are the key properties of (2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid?
(2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid has a molecular weight of 435.59 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenyl-3-[4-(4-sulfobutyl)-2-adamantyl]propanoic acid is sourced from PubChem (CID 58052731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).