(2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid

C13H25NO3 — CID 54531787

IUPAC(2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid
SMILESCC(C)C1C(C)CCCC1N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H25NO3/c1-8(2)12-9(3)5-4-6-10(12)14-11(7-15)13(16)17/h8-12,14-15H,4-7H2,1-3H3,(H,16,17)/t9?,10?,11-,12?/m0/s1
InChIKeyYXBHPAHZXZKAGM-FYJQFVIDSA-N
MW243.35 g/mol
LogP1.48
Rot. Bonds5

About (2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid

(2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid (PubChem CID 54531787) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid
PubChem CID54531787
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid
SMILESCC(C)C1C(C)CCCC1N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H25NO3/c1-8(2)12-9(3)5-4-6-10(12)14-11(7-15)13(16)17/h8-12,14-15H,4-7H2,1-3H3,(H,16,17)/t9?,10?,11-,12?/m0/s1
InChIKeyYXBHPAHZXZKAGM-FYJQFVIDSA-N
XLogP1.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Athyl-l-menthylglycin
CID 129890757
2-[(4-Propan-2-ylcyclohexyl)amino]propanoic acid
CID 23221767
2-[(5-Methyl-2-propan-2-ylcyclohexyl)amino]acetic acid
CID 43135202
(2S)-2-[(4-propan-2-ylcyclohexyl)amino]propanoic acid
CID 54069624
2-(Cyclohexylmethylamino)-3-hydroxypropanoic acid
CID 68512413
(2R)-2-(cyclohexylmethylamino)-3-hydroxypropanoic acid
CID 69117048
2-(2-Cyclohexylethylamino)-3-hydroxypropanoic acid
CID 69117336
(2S)-2-(cyclohexylmethylamino)-3-hydroxypropanoic acid
CID 69117448
(2S)-2-(2-cyclohexylethylamino)-3-hydroxypropanoic acid
CID 69117552
methyl (2R)-2-(cyclohexylmethylamino)-3-hydroxypropanoate
CID 82674748
(2S)-3-hydroxy-2-(14-methylpentadecylamino)propanoic acid
CID 91601220
2-[(1,2-Dimethylcyclohexyl)amino]propanoic acid
CID 133630192

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid (CID 54531787) is (2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid is CC(C)C1C(C)CCCC1N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid?
The InChIKey is YXBHPAHZXZKAGM-FYJQFVIDSA-N. The full InChI is InChI=1S/C13H25NO3/c1-8(2)12-9(3)5-4-6-10(12)14-11(7-15)13(16)17/h8-12,14-15H,4-7H2,1-3H3,(H,16,17)/t9?,10?,11-,12?/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid?
(2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(3-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid is sourced from PubChem (CID 54531787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).