(2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid

C15H23NO3S — CID 87754326

IUPAC(2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N([C@@H](CS)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO3S/c1-9(17)16(13(8-20)14(18)19)15-5-10-2-11(6-15)4-12(3-10)7-15/h10-13,20H,2-8H2,1H3,(H,18,19)/t10?,11?,12?,13-,15?/m0/s1
InChIKeyINCCXAXHUVKZFY-MFORYBBRSA-N
MW297.42 g/mol
LogP2.19
Rot. Bonds4

About (2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid (PubChem CID 87754326) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid
PubChem CID87754326
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N([C@@H](CS)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO3S/c1-9(17)16(13(8-20)14(18)19)15-5-10-2-11(6-15)4-12(3-10)7-15/h10-13,20H,2-8H2,1H3,(H,18,19)/t10?,11?,12?,13-,15?/m0/s1
InChIKeyINCCXAXHUVKZFY-MFORYBBRSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 175074157
N-(1-adamantyl)-N-fluoroacetamide
CID 154140531
2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid
CID 166761288
3-[1-adamantyl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid
CID 82329838
N-(1-adamantyl)-N-(3-amino-3-sulfanylidenepropyl)acetamide
CID 82104197
2-[1-adamantyl(hydroxy)amino]acetic acid
CID 87257505
2-(1-adamantylmethylsulfanyl)propanoic acid
CID 43352472
1-(1-adamantyl)propan-2-one;methane
CID 157057031
N-(1-adamantyl)-N-ethyl-2-methylprop-2-enamide
CID 23534003
2-[acetyl(cyclopropyl)amino]-3-hydroxypropanoic acid
CID 104711277
acetic acid;adamantane-1-carboxylic acid
CID 67530595
acetic acid;1-chloroadamantane
CID 175013443

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid (CID 87754326) is (2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid is CC(=O)N([C@@H](CS)C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is INCCXAXHUVKZFY-MFORYBBRSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-9(17)16(13(8-20)14(18)19)15-5-10-2-11(6-15)4-12(3-10)7-15/h10-13,20H,2-8H2,1H3,(H,18,19)/t10?,11?,12?,13-,15?/m0/s1.
What are the key properties of (2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87754326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).