(2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H31NO4 — CID 22812957

IUPAC(2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC1CCCC2CCCCC21)C(=O)O
InChIInChI=1S/C18H31NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-13-9-6-8-12-7-4-5-10-14(12)13/h12-15H,4-11H2,1-3H3,(H,19,22)(H,20,21)/t12?,13?,14?,15-/m1/s1
InChIKeyACFVAACAPHHBKS-MLGYPOCJSA-N
MW325.45 g/mol
LogP3.96
Rot. Bonds4

About (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 22812957) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID22812957
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name(2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC1CCCC2CCCCC21)C(=O)O
InChIInChI=1S/C18H31NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-13-9-6-8-12-7-4-5-10-14(12)13/h12-15H,4-11H2,1-3H3,(H,19,22)(H,20,21)/t12?,13?,14?,15-/m1/s1
InChIKeyACFVAACAPHHBKS-MLGYPOCJSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
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CID 140883558
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-oxolan-2-yl]propanoic acid
CID 155819333
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
(2R)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66702283
(2S)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66921346
(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 161176078
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 22812957) is (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](CC1CCCC2CCCCC21)C(=O)O.
What is the InChIKey of (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ACFVAACAPHHBKS-MLGYPOCJSA-N. The full InChI is InChI=1S/C18H31NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-13-9-6-8-12-7-4-5-10-14(12)13/h12-15H,4-11H2,1-3H3,(H,19,22)(H,20,21)/t12?,13?,14?,15-/m1/s1.
What are the key properties of (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 325.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 22812957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).