tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate

C12H22N2O4 — CID 59396016

IUPACtert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate
SMILESC=CC[C@@H](CO)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-5-6-9(8-15)14-10(16)7-13-11(17)18-12(2,3)4/h5,9,15H,1,6-8H2,2-4H3,(H,13,17)(H,14,16)/t9-/m0/s1
InChIKeyBZBCPEOLGUYTCB-VIFPVBQESA-N
MW258.32 g/mol
LogP0.56
Rot. Bonds6

About tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 59396016) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID59396016
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate
SMILESC=CC[C@@H](CO)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-5-6-9(8-15)14-10(16)7-13-11(17)18-12(2,3)4/h5,9,15H,1,6-8H2,2-4H3,(H,13,17)(H,14,16)/t9-/m0/s1
InChIKeyBZBCPEOLGUYTCB-VIFPVBQESA-N
XLogP0.56
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]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

3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoic acid
CID 71361691
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
tert-butyl N-[(E,2R)-1-hydroxyhex-4-en-2-yl]carbamate
CID 97300100
tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate
CID 89204455
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
benzhydryl 3-[[(5R)-3,6-dihydroxy-2-methyl-5-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]acetyl]amino]hexanoyl]amino]propanoate
CID 142006130
tert-butyl N-(2-oxohex-5-enyl)carbamate
CID 178201050
tert-butyl N-[2-(pent-4-en-2-ylamino)propyl]carbamate
CID 103390957
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate (CID 59396016) is tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate is C=CC[C@@H](CO)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is BZBCPEOLGUYTCB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O4/c1-5-6-9(8-15)14-10(16)7-13-11(17)18-12(2,3)4/h5,9,15H,1,6-8H2,2-4H3,(H,13,17)(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 258.32 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 59396016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).