(2S)-2-(adamantane-1-carbonylamino)butanedioic acid

C15H21NO5 — CID 3071502

IUPAC(2S)-2-(adamantane-1-carbonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H21NO5/c17-12(18)4-11(13(19)20)16-14(21)15-5-8-1-9(6-15)3-10(2-8)7-15/h8-11H,1-7H2,(H,16,21)(H,17,18)(H,19,20)/t8?,9?,10?,11-,15?/m0/s1
InChIKeyZYJOGMKYRKMTQO-QBILUMQKSA-N
MW295.33 g/mol
LogP1.25
Rot. Bonds5

About (2S)-2-(adamantane-1-carbonylamino)butanedioic acid

(2S)-2-(adamantane-1-carbonylamino)butanedioic acid (PubChem CID 3071502) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S)-2-(adamantane-1-carbonylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(adamantane-1-carbonylamino)butanedioic acid
PubChem CID3071502
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S)-2-(adamantane-1-carbonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H21NO5/c17-12(18)4-11(13(19)20)16-14(21)15-5-8-1-9(6-15)3-10(2-8)7-15/h8-11H,1-7H2,(H,16,21)(H,17,18)(H,19,20)/t8?,9?,10?,11-,15?/m0/s1
InChIKeyZYJOGMKYRKMTQO-QBILUMQKSA-N
XLogP1.25
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(adamantane-1-carbonylamino)butanedioic acid?
The IUPAC name of (2S)-2-(adamantane-1-carbonylamino)butanedioic acid (CID 3071502) is (2S)-2-(adamantane-1-carbonylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(adamantane-1-carbonylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(adamantane-1-carbonylamino)butanedioic acid is O=C(O)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of (2S)-2-(adamantane-1-carbonylamino)butanedioic acid?
The InChIKey is ZYJOGMKYRKMTQO-QBILUMQKSA-N. The full InChI is InChI=1S/C15H21NO5/c17-12(18)4-11(13(19)20)16-14(21)15-5-8-1-9(6-15)3-10(2-8)7-15/h8-11H,1-7H2,(H,16,21)(H,17,18)(H,19,20)/t8?,9?,10?,11-,15?/m0/s1.
What are the key properties of (2S)-2-(adamantane-1-carbonylamino)butanedioic acid?
(2S)-2-(adamantane-1-carbonylamino)butanedioic acid has a molecular weight of 295.33 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(adamantane-1-carbonylamino)butanedioic acid is sourced from PubChem (CID 3071502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).