(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C26H46N2O8 — CID 161176078

IUPAC(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCC1)C(=O)O.C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/2C13H23NO4/c1-9(11(15)16)14(10-7-5-6-8-10)12(17)18-13(2,3)4;1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9/h9-10H,5-8H2,1-4H3,(H,15,16);9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-;10-/m00/s1
InChIKeyURVFTHDPTXSWRR-AEKURQLGSA-N
MW514.66 g/mol
LogP5.18
Rot. Bonds7

About (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 161176078) has the molecular formula C26H46N2O8 and a molecular weight of 514.66 g/mol. Its IUPAC name is (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID161176078
Molecular FormulaC26H46N2O8
Molecular Weight514.66 g/mol
Exact Mass514.33
IUPAC Name(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCC1)C(=O)O.C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/2C13H23NO4/c1-9(11(15)16)14(10-7-5-6-8-10)12(17)18-13(2,3)4;1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9/h9-10H,5-8H2,1-4H3,(H,15,16);9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-;10-/m00/s1
InChIKeyURVFTHDPTXSWRR-AEKURQLGSA-N
XLogP5.18
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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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
N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 67708321
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
(2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoic acid
CID 68802873
(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 57312842
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 161176078) is (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CC1CCCC1)C(=O)O.C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1CCCC1.
What is the InChIKey of (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is URVFTHDPTXSWRR-AEKURQLGSA-N. The full InChI is InChI=1S/2C13H23NO4/c1-9(11(15)16)14(10-7-5-6-8-10)12(17)18-13(2,3)4;1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9/h9-10H,5-8H2,1-4H3,(H,15,16);9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-;10-/m00/s1.
What are the key properties of (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 514.66 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 161176078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).