(2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid

C15H23NO4 — CID 107833881

IUPAC(2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO4/c17-12(13(18)19)1-2-16-14(20)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-12,17H,1-8H2,(H,16,20)(H,18,19)/t9?,10?,11?,12-,15?/m0/s1
InChIKeyMGBFKEXCEYBCGG-ONTFQQAWSA-N
MW281.35 g/mol
LogP1.15
Rot. Bonds5

About (2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid

(2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid (PubChem CID 107833881) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid
PubChem CID107833881
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO4/c17-12(13(18)19)1-2-16-14(20)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-12,17H,1-8H2,(H,16,20)(H,18,19)/t9?,10?,11?,12-,15?/m0/s1
InChIKeyMGBFKEXCEYBCGG-ONTFQQAWSA-N
XLogP1.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-3-(adamantane-1-carbonylamino)pentyl]adamantane-1-carboxamide
CID 7418135
N-(3-aminopropyl)adamantane-1-carboxamide
CID 3117359
N-[(2R)-2-hydroxypropyl]adamantane-1-carboxamide
CID 7106778
7-(adamantane-1-carbonylamino)heptanoic acid
CID 71700197
N-(4-iodobutyl)adamantane-1-carboxamide
CID 106846336
N-[2-(dimethylamino)ethyl]adamantane-1-carboxamide
CID 3041449
N-(3-hydroxy-3-naphthalen-1-ylpropyl)adamantane-1-carboxamide
CID 90524399
N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide
CID 173449514
N-(5-bromopentyl)adamantane-1-carboxamide
CID 107321772
2-(adamantane-1-carbonylamino)ethyl-diethylazanium
CID 4997383
2-[2-(adamantane-1-carbonylamino)ethoxy]acetate
CID 7057481
2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid
CID 119252787

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid (CID 107833881) is (2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid is O=C(O)[C@@H](O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid?
The InChIKey is MGBFKEXCEYBCGG-ONTFQQAWSA-N. The full InChI is InChI=1S/C15H23NO4/c17-12(13(18)19)1-2-16-14(20)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-12,17H,1-8H2,(H,16,20)(H,18,19)/t9?,10?,11?,12-,15?/m0/s1.
What are the key properties of (2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid?
(2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107833881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).