(2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid

C16H28N2O5S — CID 58724692

IUPAC(2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid
SMILESN[C@@H](CC1C2CC3CC1CC(NCCCS(=O)(=O)O)(C3)C2)C(=O)O
InChIInChI=1S/C16H28N2O5S/c17-14(15(19)20)6-13-11-4-10-5-12(13)9-16(7-10,8-11)18-2-1-3-24(21,22)23/h10-14,18H,1-9,17H2,(H,19,20)(H,21,22,23)/t10?,11?,12?,13?,14-,16?/m0/s1
InChIKeyRBTSCOBENNAOLF-NUAPRZDKSA-N
MW360.48 g/mol
LogP0.85
Rot. Bonds8

About (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid

(2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid (PubChem CID 58724692) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid
PubChem CID58724692
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Name(2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid
SMILESN[C@@H](CC1C2CC3CC1CC(NCCCS(=O)(=O)O)(C3)C2)C(=O)O
InChIInChI=1S/C16H28N2O5S/c17-14(15(19)20)6-13-11-4-10-5-12(13)9-16(7-10,8-11)18-2-1-3-24(21,22)23/h10-14,18H,1-9,17H2,(H,19,20)(H,21,22,23)/t10?,11?,12?,13?,14-,16?/m0/s1
InChIKeyRBTSCOBENNAOLF-NUAPRZDKSA-N
XLogP0.85
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 50.85
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'}

Analyze (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid (CID 58724692) is (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid is N[C@@H](CC1C2CC3CC1CC(NCCCS(=O)(=O)O)(C3)C2)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid?
The InChIKey is RBTSCOBENNAOLF-NUAPRZDKSA-N. The full InChI is InChI=1S/C16H28N2O5S/c17-14(15(19)20)6-13-11-4-10-5-12(13)9-16(7-10,8-11)18-2-1-3-24(21,22)23/h10-14,18H,1-9,17H2,(H,19,20)(H,21,22,23)/t10?,11?,12?,13?,14-,16?/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid?
(2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid has a molecular weight of 360.48 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-(3-sulfopropylamino)-2-adamantyl]propanoic acid is sourced from PubChem (CID 58724692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).