(2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid

C24H35NO5S2 — CID 58052801

IUPAC(2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1cccc(CSC23CC4CC(CC(CCCCS(=O)(=O)O)(C4)C2)C3)c1)C(=O)O
InChIInChI=1S/C24H35NO5S2/c25-21(22(26)27)10-17-4-3-5-18(8-17)15-31-24-13-19-9-20(14-24)12-23(11-19,16-24)6-1-2-7-32(28,29)30/h3-5,8,19-21H,1-2,6-7,9-16,25H2,(H,26,27)(H,28,29,30)/t19?,20?,21-,23?,24?/m0/s1
InChIKeyOCKXWIWDMUZOIR-CQRDVEIXSA-N
MW481.68 g/mol
LogP4.27
Rot. Bonds11

About (2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid

(2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid (PubChem CID 58052801) has the molecular formula C24H35NO5S2 and a molecular weight of 481.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid
PubChem CID58052801
Molecular FormulaC24H35NO5S2
Molecular Weight481.68 g/mol
Exact Mass481.20
IUPAC Name(2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1cccc(CSC23CC4CC(CC(CCCCS(=O)(=O)O)(C4)C2)C3)c1)C(=O)O
InChIInChI=1S/C24H35NO5S2/c25-21(22(26)27)10-17-4-3-5-18(8-17)15-31-24-13-19-9-20(14-24)12-23(11-19,16-24)6-1-2-7-32(28,29)30/h3-5,8,19-21H,1-2,6-7,9-16,25H2,(H,26,27)(H,28,29,30)/t19?,20?,21-,23?,24?/m0/s1
InChIKeyOCKXWIWDMUZOIR-CQRDVEIXSA-N
XLogP4.27
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 54.27
H-Bond Donors ≤ 53
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-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid (CID 58052801) is (2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid is N[C@@H](Cc1cccc(CSC23CC4CC(CC(CCCCS(=O)(=O)O)(C4)C2)C3)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is OCKXWIWDMUZOIR-CQRDVEIXSA-N. The full InChI is InChI=1S/C24H35NO5S2/c25-21(22(26)27)10-17-4-3-5-18(8-17)15-31-24-13-19-9-20(14-24)12-23(11-19,16-24)6-1-2-7-32(28,29)30/h3-5,8,19-21H,1-2,6-7,9-16,25H2,(H,26,27)(H,28,29,30)/t19?,20?,21-,23?,24?/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid?
(2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 481.68 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-[[3-(4-sulfobutyl)-1-adamantyl]sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 58052801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).