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

C23H33NO5S — CID 58052815

IUPAC(2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C2C3CC4CC(C3)C(CCCCS(=O)(=O)O)C2C4)cc1)C(=O)O
InChIInChI=1S/C23H33NO5S/c24-21(23(25)26)12-14-4-6-16(7-5-14)22-18-10-15-9-17(13-18)19(20(22)11-15)3-1-2-8-30(27,28)29/h4-7,15,17-22H,1-3,8-13,24H2,(H,25,26)(H,27,28,29)/t15?,17?,18?,19?,20?,21-,22?/m0/s1
InChIKeyYGEPJVFDJAAUTM-DMRYOZEKSA-N
MW435.59 g/mol
LogP3.46
Rot. Bonds9

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

(2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid (PubChem CID 58052815) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid
PubChem CID58052815
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name(2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C2C3CC4CC(C3)C(CCCCS(=O)(=O)O)C2C4)cc1)C(=O)O
InChIInChI=1S/C23H33NO5S/c24-21(23(25)26)12-14-4-6-16(7-5-14)22-18-10-15-9-17(13-18)19(20(22)11-15)3-1-2-8-30(27,28)29/h4-7,15,17-22H,1-3,8-13,24H2,(H,25,26)(H,27,28,29)/t15?,17?,18?,19?,20?,21-,22?/m0/s1
InChIKeyYGEPJVFDJAAUTM-DMRYOZEKSA-N
XLogP3.46
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 ≤ 53.46
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-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid (CID 58052815) is (2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid is N[C@@H](Cc1ccc(C2C3CC4CC(C3)C(CCCCS(=O)(=O)O)C2C4)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid?
The InChIKey is YGEPJVFDJAAUTM-DMRYOZEKSA-N. The full InChI is InChI=1S/C23H33NO5S/c24-21(23(25)26)12-14-4-6-16(7-5-14)22-18-10-15-9-17(13-18)19(20(22)11-15)3-1-2-8-30(27,28)29/h4-7,15,17-22H,1-3,8-13,24H2,(H,25,26)(H,27,28,29)/t15?,17?,18?,19?,20?,21-,22?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid has a molecular weight of 435.59 g/mol, XLogP of 3.46, 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-[4-[4-(4-sulfobutyl)-2-adamantyl]phenyl]propanoic acid is sourced from PubChem (CID 58052815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).