tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate

C17H27N3O4 — CID 95145487

IUPACtert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate
SMILESCO[C@@H](CNC(=O)NCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H27N3O4/c1-17(2,3)24-16(22)19-11-10-18-15(21)20-12-14(23-4)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)(H2,18,20,21)/t14-/m0/s1
InChIKeyKTOZBLRYSHOFHE-AWEZNQCLSA-N
MW337.42 g/mol
LogP2.20
Rot. Bonds7

About tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate

tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate (PubChem CID 95145487) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate
PubChem CID95145487
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nametert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate
SMILESCO[C@@H](CNC(=O)NCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H27N3O4/c1-17(2,3)24-16(22)19-11-10-18-15(21)20-12-14(23-4)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)(H2,18,20,21)/t14-/m0/s1
InChIKeyKTOZBLRYSHOFHE-AWEZNQCLSA-N
XLogP2.20
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea
CID 109389686
tert-butyl N-[(3R)-3-methoxy-3-phenylpropoxy]carbamate
CID 146430540
tert-butyl N-[2-[(2-methyl-1-phenylpropyl)amino]ethyl]carbamate
CID 115606965
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[2-(2-hydroxypropylcarbamoylamino)ethyl]carbamate
CID 108864438
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
CID 9427328
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
2-[(2-methoxy-2-phenylethyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 123728307
tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate
CID 169443071
tert-butyl N-[1-[N-(2-methoxy-2-phenylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729129

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate (CID 95145487) is tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate is CO[C@@H](CNC(=O)NCCNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate?
The InChIKey is KTOZBLRYSHOFHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-17(2,3)24-16(22)19-11-10-18-15(21)20-12-14(23-4)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)(H2,18,20,21)/t14-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 95145487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).