tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate

C19H30N2O4 — CID 138376560

IUPACtert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate
SMILESCC/C=C\C/C=C\C=C\C(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4/c1-5-6-7-8-9-10-11-12-17(23)21-15(13-14-16(20)22)18(24)25-19(2,3)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H2,20,22)(H,21,23)/b7-6-,10-9-,12-11+/t15-/m0/s1
InChIKeyNCCNAYBSYRZTTG-BWVORKDGSA-N
MW350.46 g/mol
LogP2.55
Rot. Bonds10

About tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate

tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate (PubChem CID 138376560) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate
PubChem CID138376560
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate
SMILESCC/C=C\C/C=C\C=C\C(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4/c1-5-6-7-8-9-10-11-12-17(23)21-15(13-14-16(20)22)18(24)25-19(2,3)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H2,20,22)(H,21,23)/b7-6-,10-9-,12-11+/t15-/m0/s1
InChIKeyNCCNAYBSYRZTTG-BWVORKDGSA-N
XLogP2.55
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate (CID 138376560) is tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate is CC/C=C\C/C=C\C=C\C(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate?
The InChIKey is NCCNAYBSYRZTTG-BWVORKDGSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-5-6-7-8-9-10-11-12-17(23)21-15(13-14-16(20)22)18(24)25-19(2,3)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H2,20,22)(H,21,23)/b7-6-,10-9-,12-11+/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate?
tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate has a molecular weight of 350.46 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-amino-2-[[(2E,4Z,7Z)-deca-2,4,7-trienoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 138376560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).