(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H27NO5 — CID 177043303

IUPAC(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC1CCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C15H27NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10/h10-12H,5-9H2,1-4H3,(H,16,19)(H,17,18)/t10?,11?,12-/m0/s1
InChIKeyRZOCLNWJTDTFOE-MCIGGMRASA-N
MW301.38 g/mol
LogP2.56
Rot. Bonds5

About (2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 177043303) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is (2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID177043303
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC1CCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C15H27NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10/h10-12H,5-9H2,1-4H3,(H,16,19)(H,17,18)/t10?,11?,12-/m0/s1
InChIKeyRZOCLNWJTDTFOE-MCIGGMRASA-N
XLogP2.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride
CID 159683412
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate
CID 87823658
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 58783503
(2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70225196
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
3-(cyclopropylmethoxymethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106929672
4,4-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170907354

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 177043303) is (2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC1CCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC1.
What is the InChIKey of (2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RZOCLNWJTDTFOE-MCIGGMRASA-N. The full InChI is InChI=1S/C15H27NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10/h10-12H,5-9H2,1-4H3,(H,16,19)(H,17,18)/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 301.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 177043303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).