(2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid

C12H19NO4 — CID 70881719

IUPAC(2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid
SMILESN[C@H](C(=O)O)C12CC3CC(O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C12H19NO4/c13-8(9(14)15)10-1-7-2-11(16,4-10)6-12(17,3-7)5-10/h7-8,16-17H,1-6,13H2,(H,14,15)/t7?,8-,10?,11+,12?/m1/s1
InChIKeyDKKBZKRSCJEGAK-NSYHSNMVSA-N
MW241.29 g/mol
LogP-0.16
Rot. Bonds2

About (2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid

(2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid (PubChem CID 70881719) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid
PubChem CID70881719
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid
SMILESN[C@H](C(=O)O)C12CC3CC(O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C12H19NO4/c13-8(9(14)15)10-1-7-2-11(16,4-10)6-12(17,3-7)5-10/h7-8,16-17H,1-6,13H2,(H,14,15)/t7?,8-,10?,11+,12?/m1/s1
InChIKeyDKKBZKRSCJEGAK-NSYHSNMVSA-N
XLogP-0.16
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid (CID 70881719) is (2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid is N[C@H](C(=O)O)C12CC3CC(O)(C1)C[C@](O)(C3)C2.
What is the InChIKey of (2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid?
The InChIKey is DKKBZKRSCJEGAK-NSYHSNMVSA-N. The full InChI is InChI=1S/C12H19NO4/c13-8(9(14)15)10-1-7-2-11(16,4-10)6-12(17,3-7)5-10/h7-8,16-17H,1-6,13H2,(H,14,15)/t7?,8-,10?,11+,12?/m1/s1.
What are the key properties of (2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid?
(2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid has a molecular weight of 241.29 g/mol, XLogP of -0.16, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid is sourced from PubChem (CID 70881719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).