[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen

C17H27NO4 — CID 144576375

IUPAC[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen
SMILESCC(C)C.C[C@@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)O)CO1.[H][H]
InChIInChI=1S/C13H15NO4.C4H10.H2/c1-13(8-18-13)11(15)10(14-12(16)17)7-9-5-3-2-4-6-9;1-4(2)3;/h2-6,10,14H,7-8H2,1H3,(H,16,17);4H,1-3H3;1H/t10-,13-;;/m0../s1
InChIKeyLEORQUPZNLBQHN-LWCZFAHISA-N
MW309.41 g/mol
LogP3.13
Rot. Bonds5

About [(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen

[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen (PubChem CID 144576375) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen
PubChem CID144576375
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen
SMILESCC(C)C.C[C@@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)O)CO1.[H][H]
InChIInChI=1S/C13H15NO4.C4H10.H2/c1-13(8-18-13)11(15)10(14-12(16)17)7-9-5-3-2-4-6-9;1-4(2)3;/h2-6,10,14H,7-8H2,1H3,(H,16,17);4H,1-3H3;1H/t10-,13-;;/m0../s1
InChIKeyLEORQUPZNLBQHN-LWCZFAHISA-N
XLogP3.13
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 59499460
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59706028
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384
(3S)-4-[[(2S)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 46244898
benzyl N-[4-methyl-1-[[4-methyl-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 75184881
(2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
CID 159517071
benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 88873658
2-amino-1-(2-methyloxiran-2-yl)-3-phenylpropan-1-one
CID 59360950
2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
CID 144572349
benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate
CID 59217778
(2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 42638784
2-amino-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 88863238

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen?
The IUPAC name of [(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen (CID 144576375) is [(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen.
What is the SMILES notation for [(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen?
The canonical SMILES for [(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen is CC(C)C.C[C@@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)O)CO1.[H][H].
What is the InChIKey of [(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen?
The InChIKey is LEORQUPZNLBQHN-LWCZFAHISA-N. The full InChI is InChI=1S/C13H15NO4.C4H10.H2/c1-13(8-18-13)11(15)10(14-12(16)17)7-9-5-3-2-4-6-9;1-4(2)3;/h2-6,10,14H,7-8H2,1H3,(H,16,17);4H,1-3H3;1H/t10-,13-;;/m0../s1.
What are the key properties of [(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen?
[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen has a molecular weight of 309.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen is sourced from PubChem (CID 144576375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).