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

C15H23NO3 — CID 7128727

IUPAC(2S)-2-(adamantane-1-carbonylamino)butanoic acid
SMILESCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H23NO3/c1-2-12(13(17)18)16-14(19)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-12H,2-8H2,1H3,(H,16,19)(H,17,18)/t9?,10?,11?,12-,15?/m0/s1
InChIKeyAZJDFLHTYFTMQE-ONTFQQAWSA-N
MW265.35 g/mol
LogP2.18
Rot. Bonds4

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

(2S)-2-(adamantane-1-carbonylamino)butanoic acid (PubChem CID 7128727) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (2S)-2-(adamantane-1-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(adamantane-1-carbonylamino)butanoic acid
PubChem CID7128727
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(2S)-2-(adamantane-1-carbonylamino)butanoic acid
SMILESCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H23NO3/c1-2-12(13(17)18)16-14(19)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-12H,2-8H2,1H3,(H,16,19)(H,17,18)/t9?,10?,11?,12-,15?/m0/s1
InChIKeyAZJDFLHTYFTMQE-ONTFQQAWSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(adamantane-1-carbonylamino)butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 7128712
N-[(2S)-1-hydroxybutan-2-yl]adamantane-1-carboxamide
CID 40570555
N-(1-aminobutan-2-yl)adamantane-1-carboxamide
CID 63754089
(2R)-2-(adamantane-1-carbonylamino)-4-methylpentanoate
CID 7128707
N-[(3S)-3-(adamantane-1-carbonylamino)pentyl]adamantane-1-carboxamide
CID 7418135
N-(1,3-dihydroxypropan-2-yl)adamantane-1-carboxamide
CID 65315657
N-heptan-2-yladamantane-1-carboxamide
CID 4093732
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
N-[(1R)-1-(1-adamantyl)ethyl]adamantane-1-carboxamide
CID 7065184
2-[3-(1-adamantylcarbamoylamino)propanoylamino]butanoic acid
CID 119224010
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
N-(1-amino-1-hydroxyiminopentan-3-yl)adamantane-1-carboxamide
CID 76947751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(adamantane-1-carbonylamino)butanoic acid?
The IUPAC name of (2S)-2-(adamantane-1-carbonylamino)butanoic acid (CID 7128727) is (2S)-2-(adamantane-1-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-2-(adamantane-1-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-2-(adamantane-1-carbonylamino)butanoic acid is CC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of (2S)-2-(adamantane-1-carbonylamino)butanoic acid?
The InChIKey is AZJDFLHTYFTMQE-ONTFQQAWSA-N. The full InChI is InChI=1S/C15H23NO3/c1-2-12(13(17)18)16-14(19)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-12H,2-8H2,1H3,(H,16,19)(H,17,18)/t9?,10?,11?,12-,15?/m0/s1.
What are the key properties of (2S)-2-(adamantane-1-carbonylamino)butanoic acid?
(2S)-2-(adamantane-1-carbonylamino)butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(adamantane-1-carbonylamino)butanoic acid is sourced from PubChem (CID 7128727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).