tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C17H22N2O5 — CID 139055266

IUPACtert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N/C(C=O)=C\O
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-14(9-12-7-5-4-6-8-12)15(22)18-13(10-20)11-21/h4-8,10-11,14,20H,9H2,1-3H3,(H,18,22)(H,19,23)/b13-10-/t14-/m1/s1
InChIKeyXIHUOGKURVACQI-QLKUMGTLSA-N
MW334.37 g/mol
LogP1.84
Rot. Bonds6

About tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 139055266) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID139055266
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nametert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N/C(C=O)=C\O
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-14(9-12-7-5-4-6-8-12)15(22)18-13(10-20)11-21/h4-8,10-11,14,20H,9H2,1-3H3,(H,18,22)(H,19,23)/b13-10-/t14-/m1/s1
InChIKeyXIHUOGKURVACQI-QLKUMGTLSA-N
XLogP1.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 139055266) is tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N/C(C=O)=C\O.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XIHUOGKURVACQI-QLKUMGTLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-14(9-12-7-5-4-6-8-12)15(22)18-13(10-20)11-21/h4-8,10-11,14,20H,9H2,1-3H3,(H,18,22)(H,19,23)/b13-10-/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 334.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 139055266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).