(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide

C20H32N2O3 — CID 59971418

IUPAC(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide
SMILESC=C/C=C\C=C/CC(C)N(C(=O)C(C)=O)[C@H](C(=O)NC(C)C)C(C)C
InChIInChI=1S/C20H32N2O3/c1-8-9-10-11-12-13-16(6)22(20(25)17(7)23)18(14(2)3)19(24)21-15(4)5/h8-12,14-16,18H,1,13H2,2-7H3,(H,21,24)/b10-9-,12-11-/t16?,18-/m0/s1
InChIKeyVOYMZPPTYVNLOB-SYGJJOJUSA-N
MW348.49 g/mol
LogP3.03
Rot. Bonds10

About (2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide

(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide (PubChem CID 59971418) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide
PubChem CID59971418
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide
SMILESC=C/C=C\C=C/CC(C)N(C(=O)C(C)=O)[C@H](C(=O)NC(C)C)C(C)C
InChIInChI=1S/C20H32N2O3/c1-8-9-10-11-12-13-16(6)22(20(25)17(7)23)18(14(2)3)19(24)21-15(4)5/h8-12,14-16,18H,1,13H2,2-7H3,(H,21,24)/b10-9-,12-11-/t16?,18-/m0/s1
InChIKeyVOYMZPPTYVNLOB-SYGJJOJUSA-N
XLogP3.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide (CID 59971418) is (2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide is C=C/C=C\C=C/CC(C)N(C(=O)C(C)=O)[C@H](C(=O)NC(C)C)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is VOYMZPPTYVNLOB-SYGJJOJUSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-8-9-10-11-12-13-16(6)22(20(25)17(7)23)18(14(2)3)19(24)21-15(4)5/h8-12,14-16,18H,1,13H2,2-7H3,(H,21,24)/b10-9-,12-11-/t16?,18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide?
(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 348.49 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 59971418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).