propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate

C20H28N2O3 — CID 99640689

IUPACpropan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)[C@H]1CC12CCNCC2)c1ccccc1
InChIInChI=1S/C20H28N2O3/c1-14(2)25-18(23)12-17(15-6-4-3-5-7-15)22-19(24)16-13-20(16)8-10-21-11-9-20/h3-7,14,16-17,21H,8-13H2,1-2H3,(H,22,24)/t16-,17-/m1/s1
InChIKeyLVEOPDMEIYJIMW-IAGOWNOFSA-N
MW344.45 g/mol
LogP2.58
Rot. Bonds6

About propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate

propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 99640689) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID99640689
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Namepropan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)[C@H]1CC12CCNCC2)c1ccccc1
InChIInChI=1S/C20H28N2O3/c1-14(2)25-18(23)12-17(15-6-4-3-5-7-15)22-19(24)16-13-20(16)8-10-21-11-9-20/h3-7,14,16-17,21H,8-13H2,1-2H3,(H,22,24)/t16-,17-/m1/s1
InChIKeyLVEOPDMEIYJIMW-IAGOWNOFSA-N
XLogP2.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-phenyl-3-(piperidine-4-carbonylamino)propanoate
CID 119274330
propan-2-yl 3-[(3-fluoropyrrolidine-3-carbonyl)amino]-3-phenylpropanoate
CID 75469421
propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride
CID 120618939
propan-2-yl 3-(oxolane-2-carbonylamino)-3-phenylpropanoate
CID 43048320
4-phenyl-4-(spiro[2.2]pentane-2-carbonylamino)butanoic acid
CID 122107417
N-[(1R)-1-pyridin-3-ylethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 81404563
propan-2-yl 3-[[2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoate
CID 134009754
N-[(1R)-1-(4-methylphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 81355599
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
(2R)-N-[(1R)-1-phenylethyl]spiro[2.3]hexane-2-carboxamide
CID 899685
(2R)-2-phenyl-2-(spiro[2.2]pentane-2-carbonylamino)acetic acid
CID 122111245
propan-2-yl 3-phenyl-3-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]propanoate
CID 47043068

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate (CID 99640689) is propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate is CC(C)OC(=O)C[C@@H](NC(=O)[C@H]1CC12CCNCC2)c1ccccc1.
What is the InChIKey of propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is LVEOPDMEIYJIMW-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14(2)25-18(23)12-17(15-6-4-3-5-7-15)22-19(24)16-13-20(16)8-10-21-11-9-20/h3-7,14,16-17,21H,8-13H2,1-2H3,(H,22,24)/t16-,17-/m1/s1.
What are the key properties of propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate?
propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 344.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 99640689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).