tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate

C18H28N2O3 — CID 9427328

IUPACtert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
SMILESC[C@H](CNC(=O)CCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28N2O3/c1-14(15-9-6-5-7-10-15)13-20-16(21)11-8-12-19-17(22)23-18(2,3)4/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKeyARGUPONDRNIEKK-CQSZACIVSA-N
MW320.43 g/mol
LogP3.21
Rot. Bonds7

About tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate

tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate (PubChem CID 9427328) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
PubChem CID9427328
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
SMILESC[C@H](CNC(=O)CCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28N2O3/c1-14(15-9-6-5-7-10-15)13-20-16(21)11-8-12-19-17(22)23-18(2,3)4/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKeyARGUPONDRNIEKK-CQSZACIVSA-N
XLogP3.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylpropyl)acetamide
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tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate
CID 51217500
tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate
CID 68703119
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
2-iodo-N-(2-phenylpropyl)acetamide
CID 64787373
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate (CID 9427328) is tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate is C[C@H](CNC(=O)CCCNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate?
The InChIKey is ARGUPONDRNIEKK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(15-9-6-5-7-10-15)13-20-16(21)11-8-12-19-17(22)23-18(2,3)4/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,19,22)(H,20,21)/t14-/m1/s1.
What are the key properties of tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate?
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate is sourced from PubChem (CID 9427328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).