prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

C16H21N3O5 — CID 126513725

IUPACprop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESC=CCOC(=O)NCC(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C16H21N3O5/c1-3-8-24-16(23)17-9-14(21)18-11(2)15(22)19-13-6-4-12(10-20)5-7-13/h3-7,11,20H,1,8-10H2,2H3,(H,17,23)(H,18,21)(H,19,22)/t11-/m0/s1
InChIKeyODBGGBKPFFZVTE-NSHDSACASA-N
MW335.36 g/mol
LogP0.53
Rot. Bonds8

About prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 126513725) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID126513725
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Nameprop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESC=CCOC(=O)NCC(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C16H21N3O5/c1-3-8-24-16(23)17-9-14(21)18-11(2)15(22)19-13-6-4-12(10-20)5-7-13/h3-7,11,20H,1,8-10H2,2H3,(H,17,23)(H,18,21)(H,19,22)/t11-/m0/s1
InChIKeyODBGGBKPFFZVTE-NSHDSACASA-N
XLogP0.53
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
CID 155704657
methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate
CID 164673637
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide
CID 103691721
2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide;propane
CID 177242107
N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-4-(phosphanylmethoxy)pentanamide
CID 166957884
[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
CID 11113084
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide;methanol;molecular hydrogen
CID 142530006
prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881
2-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-3-methylpentanamide
CID 64792800
prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 172908447
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (CID 126513725) is prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is C=CCOC(=O)NCC(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is ODBGGBKPFFZVTE-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O5/c1-3-8-24-16(23)17-9-14(21)18-11(2)15(22)19-13-6-4-12(10-20)5-7-13/h3-7,11,20H,1,8-10H2,2H3,(H,17,23)(H,18,21)(H,19,22)/t11-/m0/s1.
What are the key properties of prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 335.36 g/mol, XLogP of 0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 126513725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).