tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate

C17H24N2O4 — CID 11551502

IUPACtert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate
SMILESCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O4/c1-12(20)11-18-15(21)14(10-13-8-6-5-7-9-13)19-16(22)23-17(2,3)4/h5-9,14H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyPFTNGMXDAPTVQN-AWEZNQCLSA-N
MW320.39 g/mol
LogP1.83
Rot. Bonds6

About tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate (PubChem CID 11551502) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate
PubChem CID11551502
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate
SMILESCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O4/c1-12(20)11-18-15(21)14(10-13-8-6-5-7-9-13)19-16(22)23-17(2,3)4/h5-9,14H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyPFTNGMXDAPTVQN-AWEZNQCLSA-N
XLogP1.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Lisdexamfetamine
CID 11597698
Iprovalicarb
CID 10958189
Phe-Gly
CID 6992304
3-((benzyl)(methylaminocarbonyl)methylaminocarbonyl)N-hydroxy-5-methylhexanamide
CID 194777
L-Phenylalanyl-L-alanine
CID 5488196
2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
Phe-Val
CID 7359122
Snj-1945
CID 6857712
tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6998013
Cyclo(-Gly-Phe)
CID 7076549
Leucyl-phenylalanine amide
CID 3082491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate (CID 11551502) is tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate is CC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate?
The InChIKey is PFTNGMXDAPTVQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(20)11-18-15(21)14(10-13-8-6-5-7-9-13)19-16(22)23-17(2,3)4/h5-9,14H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11551502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).