tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate

C18H26N2O4 — CID 71562241

IUPACtert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C[C@H](N)C(=O)[C@@]2(C)CO2)cc1
InChIInChI=1S/C18H26N2O4/c1-17(2,3)24-16(22)20-10-13-7-5-12(6-8-13)9-14(19)15(21)18(4)11-23-18/h5-8,14H,9-11,19H2,1-4H3,(H,20,22)/t14-,18+/m0/s1
InChIKeyAOVWASUPCAYCGF-KBXCAEBGSA-N
MW334.42 g/mol
LogP1.94
Rot. Bonds6

About tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate (PubChem CID 71562241) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate
PubChem CID71562241
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C[C@H](N)C(=O)[C@@]2(C)CO2)cc1
InChIInChI=1S/C18H26N2O4/c1-17(2,3)24-16(22)20-10-13-7-5-12(6-8-13)9-14(19)15(21)18(4)11-23-18/h5-8,14H,9-11,19H2,1-4H3,(H,20,22)/t14-,18+/m0/s1
InChIKeyAOVWASUPCAYCGF-KBXCAEBGSA-N
XLogP1.94
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]carbamate
CID 56636050
2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
CID 144572349
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]carbamate
CID 154958411
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate (CID 71562241) is tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C[C@H](N)C(=O)[C@@]2(C)CO2)cc1.
What is the InChIKey of tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate?
The InChIKey is AOVWASUPCAYCGF-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-17(2,3)24-16(22)20-10-13-7-5-12(6-8-13)9-14(19)15(21)18(4)11-23-18/h5-8,14H,9-11,19H2,1-4H3,(H,20,22)/t14-,18+/m0/s1.
What are the key properties of tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate is sourced from PubChem (CID 71562241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).