tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate

C20H28N4O5 — CID 44549909

IUPACtert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NCCCc1ccccc1
InChIInChI=1S/C20H28N4O5/c1-20(2,3)29-19(28)23-24(14-16(21)25)18(27)12-11-17(26)22-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,11-12H,7,10,13-14H2,1-3H3,(H2,21,25)(H,22,26)(H,23,28)/b12-11+
InChIKeyKYMZLMLXIBIAKC-VAWYXSNFSA-N
MW404.47 g/mol
LogP1.05
Rot. Bonds8

About tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate

tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate (PubChem CID 44549909) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate
PubChem CID44549909
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Nametert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NCCCc1ccccc1
InChIInChI=1S/C20H28N4O5/c1-20(2,3)29-19(28)23-24(14-16(21)25)18(27)12-11-17(26)22-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,11-12H,7,10,13-14H2,1-3H3,(H2,21,25)(H,22,26)(H,23,28)/b12-11+
InChIKeyKYMZLMLXIBIAKC-VAWYXSNFSA-N
XLogP1.05
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate (CID 44549909) is tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate is CC(C)(C)OC(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NCCCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate?
The InChIKey is KYMZLMLXIBIAKC-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-20(2,3)29-19(28)23-24(14-16(21)25)18(27)12-11-17(26)22-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,11-12H,7,10,13-14H2,1-3H3,(H2,21,25)(H,22,26)(H,23,28)/b12-11+.
What are the key properties of tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate?
tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate has a molecular weight of 404.47 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate is sourced from PubChem (CID 44549909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).