(2S)-2-(1-adamantylsulfinylamino)propanoic acid

C13H21NO3S — CID 22809939

IUPAC(2S)-2-(1-adamantylsulfinylamino)propanoic acid
SMILESC[C@H](NS(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C13H21NO3S/c1-8(12(15)16)14-18(17)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,14H,2-7H2,1H3,(H,15,16)/t8-,9?,10?,11?,13?,18?/m0/s1
InChIKeyCJGPUSYEZNWBLV-JCOAUOTASA-N
MW271.38 g/mol
LogP1.68
Rot. Bonds4

About (2S)-2-(1-adamantylsulfinylamino)propanoic acid

(2S)-2-(1-adamantylsulfinylamino)propanoic acid (PubChem CID 22809939) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (2S)-2-(1-adamantylsulfinylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-adamantylsulfinylamino)propanoic acid
PubChem CID22809939
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(2S)-2-(1-adamantylsulfinylamino)propanoic acid
SMILESC[C@H](NS(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C13H21NO3S/c1-8(12(15)16)14-18(17)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,14H,2-7H2,1H3,(H,15,16)/t8-,9?,10?,11?,13?,18?/m0/s1
InChIKeyCJGPUSYEZNWBLV-JCOAUOTASA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(1-adamantyl)ethylamino]propanoic acid
CID 54959577
2-[2-(1-adamantyl)hydrazinyl]propanoic acid;hydrochloride
CID 70525971
2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
CID 61182192
(2S)-2-[(2-methylcyclopropyl)amino]propanoic acid
CID 146679870
2-(2-adamantylamino)propanoic acid
CID 61499688
4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 22090292
(2R)-2-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]propanoic acid
CID 119369903
2-(1-adamantyl)-2-(methylamino)acetic acid
CID 11229817
2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid
CID 6620649
(2R)-2-(1-adamantylamino)propanamide
CID 9358538
2-[(3-methyladamantane-1-carbonyl)amino]propanoic acid
CID 113402725
2-(1-adamantyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79030779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylsulfinylamino)propanoic acid?
The IUPAC name of (2S)-2-(1-adamantylsulfinylamino)propanoic acid (CID 22809939) is (2S)-2-(1-adamantylsulfinylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(1-adamantylsulfinylamino)propanoic acid?
The canonical SMILES for (2S)-2-(1-adamantylsulfinylamino)propanoic acid is C[C@H](NS(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of (2S)-2-(1-adamantylsulfinylamino)propanoic acid?
The InChIKey is CJGPUSYEZNWBLV-JCOAUOTASA-N. The full InChI is InChI=1S/C13H21NO3S/c1-8(12(15)16)14-18(17)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,14H,2-7H2,1H3,(H,15,16)/t8-,9?,10?,11?,13?,18?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylsulfinylamino)propanoic acid?
(2S)-2-(1-adamantylsulfinylamino)propanoic acid has a molecular weight of 271.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantylsulfinylamino)propanoic acid is sourced from PubChem (CID 22809939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).